2-{1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 750881
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-17(2)23(21,22)11-5-9-18-10-8-13(12-18)14-6-3-4-7-15(14)16(19)20/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,20)
• InChIKey: YDFKUAWFYLMEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[3-(dimethylsulfamoyl)propyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-(1-{3-[(dimethylamino)sulfonyl]propyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6798873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.026382
• LogD (pH = 7.4): -2.0387836
• Log P: -2.0231879
• 摩尔折射率: 90.2324 cm^3
• 极化性: 35.28952 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6