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

• ChemBase编号: 498601
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(N3[C@H]4CC(=O)NC[C@@H]3CC4)ncnc1n(nc2C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C14H18N6O/c1-8-12-13(19(2)18-8)16-7-17-14(12)20-9-3-4-10(20)6-15-11(21)5-9/h7,9-10H,3-6H2,1-2H3,(H,15,21)/t9-,10+/m1/s1
• InChIKey: WNKSYWZGLOVDDY-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(1,3-dimethyl-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: 14.076276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54949844
• LogD (pH = 7.4): 0.15880959
• Log P: 0.18334317
• 摩尔折射率: 89.6549 cm^3
• 极化性: 29.521824 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: -1.3
• LOG S: -2.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 1