(benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine

• ChemBase编号: 744701
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(NCc1ccccc1)NCc1cc(c(N2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1N1CCCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-16-13-18(9-10-19(16)22-11-5-6-12-22)15-21-25(23,24)20-14-17-7-3-2-4-8-17/h2-4,7-10,13,20-21H,5-6,11-12,14-15H2,1H3
• InChIKey: LMUUXTZPEDWNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[3-methyl-4-(pyrrolidin-1-yl)phenyl]methyl})amine
• 别名: N-benzyl-N'-(3-methyl-4-pyrrolidin-1-ylbenzyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.934648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7673886
• LogD (pH = 7.4): 2.9296262
• Log P: 2.9322572
• 摩尔折射率: 102.871 cm^3
• 极化性: 39.97546 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5