(1R,3S)-3-{[2-(4-fluorobenzenesulfonyl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 593901
• 分子式: C15H18FNO5S
• 平均质量: 343.3705232
• 单一同位素质量: 343.0889719
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO5S/c16-12-3-5-13(6-4-12)23(21,22)8-7-17-14(18)10-1-2-11(9-10)15(19)20/h3-6,10-11H,1-2,7-9H2,(H,17,18)(H,19,20)/t10-,11+/m0/s1
• InChIKey: NPLDKYPCIHCRLX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[2-(4-fluorobenzenesulfonyl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[2-(4-fluorobenzenesulfonyl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[({2-[(4-fluorophenyl)sulfonyl]ethyl}amino)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6497862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8253267
• LogD (pH = 7.4): -2.303027
• Log P: 1.0219864
• 摩尔折射率: 80.0161 cm^3
• 极化性: 31.879858 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -1.93
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 6