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

• ChemBase编号: 642476
• 分子式: C16H19NO5S
• 平均质量: 337.39076
• 单一同位素质量: 337.09839371
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19NO5S/c1-23(21,22)12-6-4-11(5-7-12)15(18)17-8-13(10-2-3-10)14(9-17)16(19)20/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: MHQGIDPPXVZLOO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5355103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4286889
• LogD (pH = 7.4): -2.8356457
• Log P: 0.5288309
• 摩尔折射率: 84.3793 cm^3
• 极化性: 33.021435 Å^3
• 极化表面积: 91.75 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.34
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 4