[({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl](ethyl)methylamine

• ChemBase编号: 793180
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(c(cc2)C)C)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-5-19(4)23(21,22)18-11-17-8-9-20(13-17)12-16-7-6-14(2)15(3)10-16/h6-7,10,17-18H,5,8-9,11-13H2,1-4H3
• InChIKey: AQKFJDJBWBVKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl](ethyl)methylamine
• IUPAC传统名: [({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl](ethyl)methylamine
• 别名: N'-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.252559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96825784
• LogD (pH = 7.4): 0.7894268
• Log P: 1.872243
• 摩尔折射率: 96.5446 cm^3
• 极化性: 38.06002 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: 2.15
• LOG S: -2.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5