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

• ChemBase编号: 786629
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H21N5O/c24-14-7-12-1-2-13(8-14)23(12)18-15-9-20-10-16(15)21-17(22-18)11-3-5-19-6-4-11/h3-6,12-14,20,24H,1-2,7-10H2/t12-,13+,14+
• InChIKey: BVYOZUUAYYUIAO-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[2-(pyridin-4-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-(pyridin-4-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-(4-pyridinyl)-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: 15.159238
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8542162
• LogD (pH = 7.4): 0.83095473
• Log P: 1.2716428
• 摩尔折射率: 102.6047 cm^3
• 极化性: 35.5789 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -0.12
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 2