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

• ChemBase编号: 584417
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(c(C(=O)N3C[C@H]([C@@H](C3)c3cnccc3)C(=O)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2cccnc2)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H21N5O3/c1-11-7-14(17-12(2)23-24(3)18(17)22-11)19(26)25-9-15(16(10-25)20(27)28)13-5-4-6-21-8-13/h4-8,15-16H,9-10H2,1-3H3,(H,27,28)/t15-,16+/m0/s1
• InChIKey: QOPAJPNYGDVICL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-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: 3.7534354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3622413
• LogD (pH = 7.4): -2.9422698
• Log P: -0.76491886
• 摩尔折射率: 113.1762 cm^3
• 极化性: 38.92702 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.92
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3