(3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 536192
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H17N3O4/c24-18-14-6-2-1-5-13(14)15(9-22-18)19(25)23-10-16(17(11-23)20(26)27)12-4-3-7-21-8-12/h1-9,16-17H,10-11H2,(H,22,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: WLHPHEWIYYLLRE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-oxo-2H-isoquinoline-4-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6831071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0711837
• LogD (pH = 7.4): -2.6377642
• Log P: -0.45594928
• 摩尔折射率: 97.0872 cm^3
• 极化性: 36.71288 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.24
• LOG S: -2.06
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3