4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 355099
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(N3C[C@@H]4N(CC5CC5)C[C@H](C3)CC4)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1N1C[C@@H]3CC[C@H](C1)N(C3)CC1CC1)c(C)nn2C
• InChI: InChI=1S/C20H27N5O2/c1-12-17-18(16(20(26)27)7-21-19(17)23(2)22-12)25-10-14-5-6-15(11-25)24(9-14)8-13-3-4-13/h7,13-15H,3-6,8-11H2,1-2H3,(H,26,27)/t14-,15-/m1/s1
• InChIKey: PRXUWETXGLBYIK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.224891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0837424
• LogD (pH = 7.4): -1.0672247
• Log P: -1.0664659
• 摩尔折射率: 115.1746 cm^3
• 极化性: 39.677696 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4