{[(1-cycloheptylpyrrolidin-3-yl)methyl]sulfamoyl}(ethyl)methylamine

• ChemBase编号: 533022
• 分子式: C15H31N3O2S
• 平均质量: 317.49054
• 单一同位素质量: 317.21369825
• SMILES: S(=O)(=O)(NCC1CN(CC1)C1CCCCCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C15H31N3O2S/c1-3-17(2)21(19,20)16-12-14-10-11-18(13-14)15-8-6-4-5-7-9-15/h14-16H,3-13H2,1-2H3
• InChIKey: KMTOVLBNGACARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(1-cycloheptylpyrrolidin-3-yl)methyl]sulfamoyl}(ethyl)methylamine
• IUPAC传统名: {[(1-cycloheptylpyrrolidin-3-yl)methyl]sulfamoyl}(ethyl)methylamine
• 别名: N'-[(1-cycloheptylpyrrolidin-3-yl)methyl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.0473192
• LogD (pH = 7.4): -0.85726064
• Log P: 1.1731089
• 摩尔折射率: 87.4648 cm^3
• 极化性: 35.263805 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.281243
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.42
• LOG S: -2.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3