{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 618068
• 分子式: C22H38N4O2S
• 平均质量: 422.62772
• 单一同位素质量: 422.27154748
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC1N(CCC1)C)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CC1CCCN1C
• InChI: InChI=1S/C22H38N4O2S/c1-24(15-20-9-6-12-25(20)2)16-21-13-23-22(29(27,28)17-19-10-11-19)26(21)14-18-7-4-3-5-8-18/h13,18-20H,3-12,14-17H2,1-2H3
• InChIKey: NHXDBAMXTZLTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1-methyl-2-pyrrolidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60361415
• LogD (pH = 7.4): 2.3585489
• Log P: 2.9956672
• 摩尔折射率: 118.6409 cm^3
• 极化性: 47.07136 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -0.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9