C30H28N2O7 6H-Fúró[2′,3′:4,5]ocsasóló[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsa feinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-, (2R,3R,3aS,9aR)- (9CI, ACI)
Príomhairíonna Fisiceacha | Luach | Coinníoll |
Meáchan Móilíneach | 528.55 | - |
Pointe Leá (Turgnamhach) | 129.5-130 °C | - |
Fiuchphointe (Tuartha) | 688.2±65.0 °C | Brúigh: 760 Torr |
Dlús (Tuartha) | 1.35±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr |
pKa (Tuartha) | 12.51±0.40 | Teocht is Aigéadaí: 25 °C |
AOIBHÍ Canónacha O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isiméireacha SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7- 19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
Eochair InChI
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Ainm Eile don tSubstaint seo
(2R,3R,3aS,9aR)-2-[[Bis(4-meatocsafeinil)feinilmeatocsa]meitil]-2,3,3a,9a-teitreahidre-3-hiodrocsa-6H-furo[2′,3′:4,5]ocsasólo[3,2-a]pirimidín-6-ón (ACI); 6H-Furo[2′,3′:4,5]ocsasólo[3,2-a]pirimidín-6-ón, 2-[[bis(4-meatocsafeinil)feinilmeatocsa]meitil]-2,3,3a,9a-
teitreahidrea-3-hiodrocsa-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
Maoine atá ar fáil |
Teirmeach |
Teirmeach
Maoin | Luach | Coinníoll | Foinse |
Pointe Leá | 129.5-130 °C | (1) CAS |
(1) Szlenkier, Maurycy; Núicléasídí, Núicléatídí & Aigéid Núicléacha, (2016), 35(8), 410-425, CAplus
Speictrim atá ar fáil |
1H NMR |
13C NMR |
IR |
Aifreann |
Airíonna Réamh-mheasta
Maoine atá ar fáil |
Bitheolaíoch |
Ceimiceach |
Dlús |
Lipinski |
Struchtúr Gaolmhar |
Teirmeach |
Bitheolaíoch
Maoin | Luach | Coinníoll | Foinse |
Fachtóir Bith-thiúchana | 1360 | pH 1; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 2; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 3; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 4; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 5; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 6; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 7; Teocht: 25 °C | (1) ACD |
Maoin | Luach | Coinníoll | Foinse |
Fachtóir Bith-thiúchana | 1360 | pH 8; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1360 | pH 9; Teocht: 25 °C | (1) ACD |
Fachtóir Bith-thiúchana | 1350 | pH 10; Teocht: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ceimiceach
Maoin | Luach | Coinníoll | Foinse |
Koc | 6080 | pH 1; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 2; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 3; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 4; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 5; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 6; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 7; Teocht: 25 °C | (1) ACD |
Koc | 6080 | pH 8; Teocht: 25 °C | (1) ACD |
Koc | 6070 | pH 9; Teocht: 25 °C | (1) ACD |
Koc | 6060 | pH 10; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 1; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 2; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 3; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 4; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 5; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 6; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 7; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 8; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 9; Teocht: 25 °C | (1) ACD |
logD | 4.42 | pH 10; Teocht: 25 °C | (1) ACD |
logP | 4.424±0.618 | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Intreach Mais | 5.8 x 10-4 g/L | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 1; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 2; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 3; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 4; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 5; Teocht: 25 °C | (1) ACD |
Maoin | Luach | Coinníoll | Foinse |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 6; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 7; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 8; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 9; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | pH 10; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mais | 5.8 x 10-4 g/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Intreach Mhólar | 1.1 x 10-6 móil/L | Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 1; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 2; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 3; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 4; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 5; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 6; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 7; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 8; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 9; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | pH 10; Teocht: 25 °C | (1) ACD |
Intuaslagthacht Mhólar | 1.1 x 10-6 móil/L | Uisce Gan Maolán pH 7.00; Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 528.55 | ||
pKa | 12.51±0.40 | Teocht is Aigéadaí: 25 °C | (1) ACD |
pKa | -4.70±0.60 | Teocht is Bunúsaí: 25 °C | (1) ACD |
Brú Gaile | 6.91 x 10-20 Torr | Teocht: 25 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dlús
Maoin | Luach | Coinníoll | Foinse |
Dlús | 1.35±0.1 g/cm3 | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
Toirt Mhólach | 389.8±7.0 cm3/mol | Teocht: 20 °C; Brú: 760 Torr | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
Maoin | Luach | Coinníoll | Foinse |
Bannaí Rothlach Saor in Aisce | 9 | (1) ACD | |
Maoin | Luach | Coinníoll | Foinse |
Glacadóirí H | 9 | (1) ACD | |
Deontóirí H | 1 | (1) ACD | |
Suim an Deontóra/Glacadóra H | 10 | (1) ACD | |
logP | 4.424±0.618 | Teocht: 25 °C | (1) ACD |
Meáchan Móilíneach | 528.55 |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struchtúr Gaolmhar
Maoin | Luach | Coinníoll | Foinse |
Achar Dromchla Polach | 99.1 A2 | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Teirmeach
Maoin | Luach | Coinníoll | Foinse |
Fiuchphointe | 688.2±65.0 °C | Brúigh: 760 Torr | (1) ACD |
Eintalpacht Galúcháin | 105.96±3.0 kJ/mol | Brúigh: 760 Torr | (1) ACD |
Pointe Splanc | 370.0±34.3 °C | (1) ACD |
(1) Ríomhtha ag baint úsáide as Bogearraí Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Speictrim atá ar fáil
1H NMR
13C NMR