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

• ChemBase编号: 538384
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(n(nc2C)C)nc(nc1N1[C@H]2CC(=O)NC[C@@H]1CC2)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H20N6O/c1-8-13-14(20(3)19-8)17-9(2)18-15(13)21-10-4-5-11(21)7-16-12(22)6-10/h10-11H,4-7H2,1-3H3,(H,16,22)/t10-,11+/m1/s1
• InChIKey: AXWGPRAUEFZGIB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(1,3,6-trimethyl-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: 14.1517725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76629764
• LogD (pH = 7.4): 0.8564765
• Log P: 0.8577571
• 摩尔折射率: 94.2793 cm^3
• 极化性: 31.279924 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 1