[({1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]dimethylamine

• ChemBase编号: 635630
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(CC)cccc2)CC1)N(C)C
• Canonical SMILES: CCc1ccccc1CN1CCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N3O2S/c1-4-15-7-5-6-8-16(15)13-19-10-9-14(12-19)11-17-22(20,21)18(2)3/h5-8,14,17H,4,9-13H2,1-3H3
• InChIKey: CLLSBUAQHUWPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-{[1-(2-ethylbenzyl)pyrrolidin-3-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.460432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5426846
• LogD (pH = 7.4): 0.17664288
• Log P: 1.4465824
• 摩尔折射率: 91.3558 cm^3
• 极化性: 36.295284 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5