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

• ChemBase编号: 776959
• 分子式: C15H18FNO5S
• 平均质量: 343.3705232
• 单一同位素质量: 343.0889719
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H18FNO5S/c1-22-14-5-4-10(6-13(14)16)23(20,21)17-7-11(9-2-3-9)12(8-17)15(18)19/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: YBUGGSRHFODEBR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3-fluoro-4-methoxybenzenesulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3840656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6738598
• LogD (pH = 7.4): -1.9779449
• Log P: 1.4289435
• 摩尔折射率: 80.1348 cm^3
• 极化性: 31.763586 Å^3
• 极化表面积: 83.91 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: 2.91
• LOG S: -3.79
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4