(3S,4R)-4-(4-fluorophenyl)-1-(2-methanesulfonylethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 383197
• 分子式: C14H18FNO4S
• 平均质量: 315.3604232
• 单一同位素质量: 315.09405728
• SMILES: [C@@H]1([C@@H](CN(C1)CCS(=O)(=O)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)CCS(=O)(=O)C
• InChI: InChI=1S/C14H18FNO4S/c1-21(19,20)7-6-16-8-12(13(9-16)14(17)18)10-2-4-11(15)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: GLSLAGCAIYHFRA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(2-methanesulfonylethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(2-methanesulfonylethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0458302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.399566
• LogD (pH = 7.4): -2.638043
• Log P: -2.3991263
• 摩尔折射率: 76.4654 cm^3
• 极化性: 30.311457 Å^3
• 极化表面积: 74.68 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: 0.74
• LOG S: -4.2
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5