(1R,3s,6r,8S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 688325
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c2c(n(nc2C)C)ncn1)N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C
• InChI: InChI=1S/C17H23N5/c1-10-15-16(21(2)20-10)18-9-19-17(15)22-8-13-4-11-3-12(5-13)7-14(22)6-11/h9,11-14H,3-8H2,1-2H3/t11-,12+,13+,14-
• InChIKey: QBPAJHQKRQPNOS-LVEBTZEWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7416123
• LogD (pH = 7.4): 2.4725232
• Log P: 2.4988298
• 摩尔折射率: 98.2888 cm^3
• 极化性: 33.079872 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 1