(3S,4R)-4-(4-fluorophenyl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 371640
• 分子式: C21H17FN2O3
• 平均质量: 364.3696832
• 单一同位素质量: 364.12232063
• SMILES: N1(C(=O)c2c3ncccc3ccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C21H17FN2O3/c22-15-8-6-13(7-9-15)17-11-24(12-18(17)21(26)27)20(25)16-5-1-3-14-4-2-10-23-19(14)16/h1-10,17-18H,11-12H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: DPZJEJDTIMMQJP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(quinolin-8-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.179139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4626789
• LogD (pH = 7.4): -0.22821201
• Log P: 2.560582
• 摩尔折射率: 97.261 cm^3
• 极化性: 38.017975 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.78
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3