(1S,6R)-9-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 755855
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H24N6O/c1-23-17-14(10-20-23)18(22-16(21-17)11-4-2-3-5-11)24-12-6-7-13(24)9-19-15(25)8-12/h10-13H,2-9H2,1H3,(H,19,25)/t12-,13+/m1/s1
• InChIKey: VSADDEPSDHIJEX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.224836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2126362
• LogD (pH = 7.4): 2.212704
• Log P: 2.212705
• 摩尔折射率: 106.289 cm^3
• 极化性: 36.14568 Å^3
• 极化表面积: 75.94 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: -0.7
• LOG S: -2.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2