1-benzyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(2-methylpropanesulfonyl)-1H-imidazole

• ChemBase编号: 600404
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CC(CC1)COC)Cc1ccccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)16-28(25,26)21-22-11-20(14-23-10-9-19(12-23)15-27-3)24(21)13-18-7-5-4-6-8-18/h4-8,11,17,19H,9-10,12-16H2,1-3H3
• InChIKey: IEMZVHZGJVJLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(2-methylpropanesulfonyl)-1H-imidazole
• IUPAC传统名: 1-benzyl-5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(2-methylpropanesulfonyl)imidazole
• 别名: 1-benzyl-2-(isobutylsulfonyl)-5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9024277
• LogD (pH = 7.4): 2.5826201
• Log P: 2.6041486
• 摩尔折射率: 112.6741 cm^3
• 极化性: 44.398155 Å^3
• 极化表面积: 64.43 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: 2.54
• LOG S: -1.97
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7