4-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 616837
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1)C
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H20N2O5S/c1-23(21,22)16-9-14(18)17-7-6-12(10-17)8-11-2-4-13(5-3-11)15(19)20/h2-5,12,16H,6-10H2,1H3,(H,19,20)
• InChIKey: LVQYFNCCOFTBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(2-methanesulfonamidoacetyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-[(1-{[(methylsulfonyl)amino]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.63081
• LogD (pH = 7.4): -3.3062813
• Log P: -0.18645479
• 摩尔折射率: 84.6286 cm^3
• 极化性: 33.278065 Å^3
• 极化表面积: 103.78 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: 2
• Log P: 0.85
• LOG S: -2.41
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5