(3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 844872
• 分子式: C16H18ClNO3
• 平均质量: 307.77202
• 单一同位素质量: 307.09752112
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H18ClNO3/c1-9-2-5-11(17)6-12(9)15(19)18-7-13(10-3-4-10)14(8-18)16(20)21/h2,5-6,10,13-14H,3-4,7-8H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: GOFZGWHLPKLCJQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(5-chloro-2-methylbenzoyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1132646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.404894
• LogD (pH = 7.4): -0.28456837
• Log P: 2.8059886
• 摩尔折射率: 80.2217 cm^3
• 极化性: 30.631943 Å^3
• 极化表面积: 57.61 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: 2.15
• LOG S: -3.28
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3