[(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 834600
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(N2C[C@]3([C@@H](C2)CCC3)CO)c2c(nc(n1)C)CNC2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C15H22N4O/c1-10-17-13-6-16-5-12(13)14(18-10)19-7-11-3-2-4-15(11,8-19)9-20/h11,16,20H,2-9H2,1H3/t11-,15+/m1/s1
• InChIKey: XUCGKOGTQURVKO-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82169837
• LogD (pH = 7.4): 0.7760951
• Log P: 1.0844197
• 摩尔折射率: 78.825 cm^3
• 极化性: 29.810524 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: 0.34
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2