(benzylsulfamoyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 507176
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(N(CC1CN(c2ccccc2)CC1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-21(25(23,24)20-14-17-8-4-2-5-9-17)15-18-12-13-22(16-18)19-10-6-3-7-11-19/h2-11,18,20H,12-16H2,1H3
• InChIKey: JVCLKZPNCCLKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: N'-benzyl-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.034165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2289672
• LogD (pH = 7.4): 2.3773596
• Log P: 2.3797126
• 摩尔折射率: 102.2121 cm^3
• 极化性: 40.058125 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5