(3S,4S)-4-cyclopropyl-1-[2-(4-methanesulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 546192
• 分子式: C17H21NO5S
• 平均质量: 351.41734
• 单一同位素质量: 351.11404378
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(S(=O)(=O)C)cc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H21NO5S/c1-24(22,23)13-6-2-11(3-7-13)8-16(19)18-9-14(12-4-5-12)15(10-18)17(20)21/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: CFAVKKAHDRQFJV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(4-methanesulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(4-methanesulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[4-(methylsulfonyl)phenyl]acetyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0282884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97334665
• LogD (pH = 7.4): -2.6336243
• Log P: 0.5089963
• 摩尔折射率: 88.4307 cm^3
• 极化性: 35.055023 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.92
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5