N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 790074
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CNC(=O)C)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-12(19)17-9-14-7-8-18(11-14)10-13-3-5-15(6-4-13)22(20,21)16-2/h3-6,14,16H,7-11H2,1-2H3,(H,17,19)
• InChIKey: RJLGNNJKKGXZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-[(1-{4-[(methylamino)sulfonyl]benzyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.178147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5869174
• LogD (pH = 7.4): -0.8296992
• Log P: -0.16803737
• 摩尔折射率: 86.5991 cm^3
• 极化性: 34.195248 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.43
• LOG S: -2.52
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5