(3S,4R)-1-(isoquinoline-5-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 455285
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H17N3O3/c24-19(16-5-1-3-13-9-22-8-6-15(13)16)23-11-17(18(12-23)20(25)26)14-4-2-7-21-10-14/h1-10,17-18H,11-12H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: PEPYLEJYFDMPNK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(isoquinoline-5-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(isoquinoline-5-carbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(isoquinolin-5-ylcarbonyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.641416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3881813
• LogD (pH = 7.4): -1.9812999
• Log P: -0.085343234
• 摩尔折射率: 95.2597 cm^3
• 极化性: 37.452503 Å^3
• 极化表面积: 83.39 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: 0.17
• LOG S: -1.89
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3