[(3aS,6aS)-2-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 494444
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c2c(n(nc2C)C)nc(n1)C)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H23N5O/c1-10-13-14(20(3)19-10)17-11(2)18-15(13)21-7-12-5-4-6-16(12,8-21)9-22/h12,22H,4-9H2,1-3H3/t12-,16+/m1/s1
• InChIKey: PYBDNLZUPWRHRI-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-(1,3,6-trimethyl-1H-pyrazolo[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: 1
• LogD (pH = 5.5): 1.6361071
• LogD (pH = 7.4): 1.6363459
• Log P: 1.6363488
• 摩尔折射率: 97.3198 cm^3
• 极化性: 32.514595 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 0.03
• LOG S: -3.74
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2