{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine

• ChemBase编号: 648189
• 分子式: C19H36N4O3S
• 平均质量: 400.57914
• 单一同位素质量: 400.25081203
• SMILES: c1(n(c(cn1)CN(CC1CN(CC(C)C)CC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C19H36N4O3S/c1-6-27(24,25)19-20-11-18(23(19)9-10-26-5)15-21(4)13-17-7-8-22(14-17)12-16(2)3/h11,16-17H,6-10,12-15H2,1-5H3
• InChIKey: WYPDVZNIFFTDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl){[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.163689
• LogD (pH = 7.4): -0.49022412
• Log P: 1.255128
• 摩尔折射率: 110.8292 cm^3
• 极化性: 43.70502 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: 0.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8