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

• ChemBase编号: 581982
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)CC
• InChI: InChI=1S/C16H24N2O4S/c1-3-17(4-2)23(21,22)18-9-8-14(12-18)10-13-6-5-7-15(11-13)16(19)20/h5-7,11,14H,3-4,8-10,12H2,1-2H3,(H,19,20)
• InChIKey: ZXWHLAJDXGCDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0447483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15714812
• LogD (pH = 7.4): -1.509116
• Log P: 1.6237421
• 摩尔折射率: 89.8904 cm^3
• 极化性: 35.363323 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5