4-[({[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 730218
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC1CN(C(=O)C1)CC)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC1CC(=O)N(C1)CC)C
• InChI: InChI=1S/C22H38N4O3S/c1-4-6-12-26-19(17-24(3)15-18-13-21(27)25(5-2)16-18)14-23-22(26)30(28,29)20-10-8-7-9-11-20/h14,18,20H,4-13,15-17H2,1-3H3
• InChIKey: WTUKFSWINVSICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[({[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)amino)methyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}(methyl)amino]methyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3188043
• LogD (pH = 7.4): 2.3269482
• Log P: 2.381259
• 摩尔折射率: 120.4718 cm^3
• 极化性: 47.495556 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: 0.04
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7