5-[({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 580052
• 分子式: C17H30N4O4S
• 平均质量: 386.5095
• 单一同位素质量: 386.19877646
• SMILES: c1(n(c(cn1)CN(CC1NC(=O)CC1)C(C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C17H30N4O4S/c1-5-26(23,24)17-18-10-15(21(17)8-9-25-4)12-20(13(2)3)11-14-6-7-16(22)19-14/h10,13-14H,5-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: LAOIMNZAAVLPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.706011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77327645
• LogD (pH = 7.4): -0.01836359
• Log P: 0.008445769
• 摩尔折射率: 100.6422 cm^3
• 极化性: 39.75644 Å^3
• 极化表面积: 93.53 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: 0.51
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7