3-amino-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 691921
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)O)(CC2)N)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C13H19N3O4S/c1-15-21(19,20)11-4-2-10(3-5-11)8-16-7-6-13(14,9-16)12(17)18/h2-5,15H,6-9,14H2,1H3,(H,17,18)
• InChIKey: BMPFBVDBJHMSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{4-[(methylamino)sulfonyl]benzyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.92519885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2022743
• LogD (pH = 7.4): -2.7129996
• Log P: -2.7245197
• 摩尔折射率: 78.2961 cm^3
• 极化性: 31.383575 Å^3
• 极化表面积: 112.73 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: 6
• 质子供体: 3
• Log P: -0.28
• LOG S: -3.32
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4