4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 818747
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1CC(Cc2ccc(C(=O)O)cc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-8-13(11-17)10-12-4-6-14(7-5-12)15(18)19/h4-7,13H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: ADTFBXNOHVAXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[ethyl(methyl)sulfamoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-[(1-{[ethyl(methyl)amino]sulfonyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0680013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17740902
• LogD (pH = 7.4): -1.851861
• Log P: 1.2669342
• 摩尔折射率: 85.1418 cm^3
• 极化性: 33.529438 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4