2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid

• ChemBase编号: 559371
• 分子式: C15H18FNO5S
• 平均质量: 343.3705232
• 单一同位素质量: 343.0889719
• SMILES: C1(C(=O)NC(C(=O)O)CCS(=O)(=O)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H18FNO5S/c1-23(21,22)9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: OFWUJOGABVISIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid
• IUPAC传统名: 2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid
• 别名: 2-({[1-(4-fluorophenyl)cyclopropyl]carbonyl}amino)-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.4931214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7629921
• LogD (pH = 7.4): -3.1421325
• Log P: 0.23529604
• 摩尔折射率: 80.7505 cm^3
• 极化性: 31.912548 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.07
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 7