3-{[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 715685
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)N(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-15(2)21(19,20)16-7-6-12(10-16)8-11-4-3-5-13(9-11)14(17)18/h3-5,9,12H,6-8,10H2,1-2H3,(H,17,18)
• InChIKey: HSNKYIPGFRAOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(dimethylamino)sulfonyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5564681
• LogD (pH = 7.4): -2.2227318
• Log P: 0.9101262
• 摩尔折射率: 80.3932 cm^3
• 极化性: 31.696888 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.08
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3