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

• ChemBase编号: 680440
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H17N3O3/c24-19(18-6-5-14-3-1-2-4-17(14)22-18)23-11-15(16(12-23)20(25)26)13-7-9-21-10-8-13/h1-10,15-16H,11-12H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: YBKAQKCJZNUQRW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-1-(quinoline-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-4-yl)-1-(quinoline-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-4-yl-1-(quinolin-2-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.783398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37189204
• LogD (pH = 7.4): -1.2077286
• Log P: 0.89583075
• 摩尔折射率: 94.5157 cm^3
• 极化性: 37.462105 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: 0.71
• LOG S: -1.04
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3