(3S,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 858094
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H18N2O3/c20-16(12-4-3-11-5-6-18-15(11)7-12)19-8-13(10-1-2-10)14(9-19)17(21)22/h3-7,10,13-14,18H,1-2,8-9H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: BVUVWKYXQPDJDJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1H-indole-6-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(1H-indol-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2477145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51364577
• LogD (pH = 7.4): -1.2131476
• Log P: 1.7872844
• 摩尔折射率: 81.4622 cm^3
• 极化性: 32.149742 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: 0.82
• LOG S: -2.08
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3