(3S,4R)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 662154
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C20H21N3O4/c24-18-14(9-13-3-1-2-4-17(13)22-18)19(25)23-10-15(16(11-23)20(26)27)12-5-7-21-8-6-12/h5-9,15-16H,1-4,10-11H2,(H,22,24)(H,26,27)/t15-,16+/m0/s1
• InChIKey: MJEUJQSZIDMDLK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8007853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2405264
• LogD (pH = 7.4): -2.8233025
• Log P: -0.72014767
• 摩尔折射率: 99.1957 cm^3
• 极化性: 37.356724 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: 0.14
• LOG S: -2.01
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3