(3S,4S)-4-(1H-imidazol-2-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 577552
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ncc[nH]1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H22N4O3/c1-10-4-5-11(2)16-15(10)12(3)17(23-16)19(25)24-8-13(14(9-24)20(26)27)18-21-6-7-22-18/h4-7,13-14,23H,8-9H2,1-3H3,(H,21,22)(H,26,27)/t13-,14-/m1/s1
• InChIKey: DGJHRMJSIKMFTB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(1H-imidazol-2-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(1H-imidazol-2-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9720147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.88193893
• LogD (pH = 7.4): -0.049125765
• Log P: 0.92640156
• 摩尔折射率: 101.54 cm^3
• 极化性: 39.06376 Å^3
• 极化表面积: 102.08 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: 3
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3