(3S,4R)-4-phenyl-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 327769
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(C(=O)N3C[C@H]([C@@H](C3)c3ccccc3)C(=O)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H22N4O3/c1-12-9-15(18-13(2)23-24(3)19(18)22-12)20(26)25-10-16(17(11-25)21(27)28)14-7-5-4-6-8-14/h4-9,16-17H,10-11H2,1-3H3,(H,27,28)/t16-,17+/m0/s1
• InChIKey: JBNPCNQOCKBKBH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.056873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04601308
• LogD (pH = 7.4): -1.7147261
• Log P: 1.4137324
• 摩尔折射率: 115.3331 cm^3
• 极化性: 39.80491 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3