(3S,4R)-1-(1H-indole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 692496
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H20N2O3/c1-13-4-2-3-5-16(13)17-11-23(12-18(17)21(25)26)20(24)15-6-7-19-14(10-15)8-9-22-19/h2-10,17-18,22H,11-12H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: LGCGNSBDXRBFHX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1H-indole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1H-indol-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3267007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9670516
• LogD (pH = 7.4): 0.22325325
• Log P: 3.166648
• 摩尔折射率: 99.251 cm^3
• 极化性: 38.710327 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.71
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3