(3S,4S)-4-cyclopropyl-1-(2-ethylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 633724
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21NO3/c1-2-11-5-3-4-6-13(11)16(19)18-9-14(12-7-8-12)15(10-18)17(20)21/h3-6,12,14-15H,2,7-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: GGCHURACFXESNB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-ethylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-ethylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(2-ethylbenzoyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3525763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4710064
• LogD (pH = 7.4): -0.27758986
• Log P: 2.6465125
• 摩尔折射率: 80.0179 cm^3
• 极化性: 30.562021 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.91
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4