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

• ChemBase编号: 444282
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2c(nc(n1)C(C)(C)C)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)C(C)(C)C
• InChI: InChI=1S/C17H24N6O/c1-17(2,3)16-20-14-12(9-19-22(14)4)15(21-16)23-10-5-6-11(23)8-18-13(24)7-10/h9-11H,5-8H2,1-4H3,(H,18,24)/t10-,11+/m1/s1
• InChIKey: CMSJVLQAEPTJOI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{6-tert-butyl-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-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(6-tert-butyl-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: 14.263819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4325173
• LogD (pH = 7.4): 2.432574
• Log P: 2.432575
• 摩尔折射率: 103.3902 cm^3
• 极化性: 35.030495 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: -0.97
• LOG S: -2.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2