(1R,3S,5S)-8-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 404592
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(c2c[nH]c3c2cccc3)nc2c1CNC2)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-14-7-12-5-6-13(8-14)26(12)21-17-9-22-11-19(17)24-20(25-21)16-10-23-18-4-2-1-3-15(16)18/h1-4,10,12-14,22-23,27H,5-9,11H2/t12-,13+,14+
• InChIKey: UMDFIWMEBQNQHB-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 13.5713415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5089498
• LogD (pH = 7.4): 2.1893198
• Log P: 2.6246088
• 摩尔折射率: 115.8481 cm^3
• 极化性: 41.70922 Å^3
• 极化表面积: 77.07 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: 3
• Log P: 0.68
• LOG S: -1.41
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 2