1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 476689
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CC(CC1)N(C)C)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)16-28(26,27)21-22-12-20(15-24-11-10-19(14-24)23(3)4)25(21)13-18-8-6-5-7-9-18/h5-9,12,17,19H,10-11,13-16H2,1-4H3
• InChIKey: OPTKRAPEDMJUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.035546537
• LogD (pH = 7.4): 1.8047718
• Log P: 2.55222
• 摩尔折射率: 114.6661 cm^3
• 极化性: 45.230587 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -0.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6