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

• ChemBase编号: 649676
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)cc(n2C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-11-3-6-16-13(7-11)8-17(20(16)2)18(22)21-9-14(12-4-5-12)15(10-21)19(23)24/h3,6-8,12,14-15H,4-5,9-10H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: WMTXTLKPGCRHJZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(1,5-dimethyl-1H-indole-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(1,5-dimethylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1,5-dimethyl-1H-indol-2-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.348308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2649113
• LogD (pH = 7.4): -0.48292
• Log P: 2.444383
• 摩尔折射率: 91.2776 cm^3
• 极化性: 35.677067 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 1.31
• LOG S: -2.7
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3