(benzylsulfamoyl)({[1-(pyrrolidin-1-yl)cyclopentyl]methyl})amine

• ChemBase编号: 495076
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: S(=O)(=O)(NCC1(N2CCCC2)CCCC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCC1(CCCC1)N1CCCC1)NCc1ccccc1
• InChI: InChI=1S/C17H27N3O2S/c21-23(22,18-14-16-8-2-1-3-9-16)19-15-17(10-4-5-11-17)20-12-6-7-13-20/h1-3,8-9,18-19H,4-7,10-15H2
• InChIKey: SPKRYUJRPFWRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.63

JChem

• 摩尔折射率: 93.1105 cm^3
• 极化性: 37.486237 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
• Acid pKa: 10.140174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1496415
• LogD (pH = 7.4): 0.5501831
• Log P: 1.6538626