N,N-dimethyl-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 532507
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC(CC1)N(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)13-25-20(15-24-11-10-19(14-24)23(3)4)12-22-21(25)28(26,27)16-18-8-6-5-7-9-18/h5-9,12,17,19H,10-11,13-16H2,1-4H3
• InChIKey: NYGZQTCOECRYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.035770036
• LogD (pH = 7.4): 1.8049608
• Log P: 2.55222
• 摩尔折射率: 114.6661 cm^3
• 极化性: 45.22793 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: 2.93
• LOG S: -0.76
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6