{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 508673
• 分子式: C21H38N4O3S
• 平均质量: 426.61642
• 单一同位素质量: 426.2664621
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN(CCN1CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN(CCN1CCCC1)C
• InChI: InChI=1S/C21H38N4O3S/c1-23(12-13-24-10-6-7-11-24)17-20-16-22-21(25(20)14-15-28-2)29(26,27)18-19-8-4-3-5-9-19/h16,19H,3-15,17-18H2,1-2H3
• InChIKey: JKIMSDAOUXQLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.26515293
• LogD (pH = 7.4): 1.4859401
• Log P: 2.1083472
• 摩尔折射率: 118.0722 cm^3
• 极化性: 46.65826 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: 3.1
• LOG S: -0.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10