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

• ChemBase编号: 719118
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(n(c(cn1)CN(CC1NC(=O)CC1)C(C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C22H32N4O3S/c1-4-30(28,29)22-23-14-20(26(22)13-12-18-8-6-5-7-9-18)16-25(17(2)3)15-19-10-11-21(27)24-19/h5-9,14,17,19H,4,10-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: UTWGHLJYOKAWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2843832
• LogD (pH = 7.4): 2.0415702
• Log P: 2.0685556
• 摩尔折射率: 118.9663 cm^3
• 极化性: 46.685703 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 2.41
• LOG S: -2.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8