(benzylsulfamoyl)({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)amine

• ChemBase编号: 602683
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(C)cccc2)CC1)NCc1ccccc1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-17-7-5-6-10-20(17)16-23-12-11-19(15-23)14-22-26(24,25)21-13-18-8-3-2-4-9-18/h2-10,19,21-22H,11-16H2,1H3
• InChIKey: RCLPJNDINMBYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)amine
• IUPAC传统名: (benzylsulfamoyl)({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)amine
• 别名: N-benzyl-N'-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}sulfamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.724655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.446549
• LogD (pH = 7.4): 1.2856427
• Log P: 2.5028107
• 摩尔折射率: 106.4707 cm^3
• 极化性: 42.209763 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6