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

• ChemBase编号: 374155
• 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(CN2CCCC2)ccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H25N3O2S/c23-25(24,20-14-17-7-2-1-3-8-17)21-15-18-9-6-10-19(13-18)16-22-11-4-5-12-22/h1-3,6-10,13,20-21H,4-5,11-12,14-16H2
• InChIKey: HYDUWKSGMYPWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.757209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0623174
• LogD (pH = 7.4): 0.38564867
• Log P: 2.114034
• 摩尔折射率: 101.9439 cm^3
• 极化性: 40.43915 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6