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

• ChemBase编号: 593960
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: c1(n(c(cn1)CN1CC(CC1)N(C)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H32N4O2S/c1-20(2)16-9-10-21(13-16)14-17-11-19-18(25(3,23)24)22(17)12-15-7-5-4-6-8-15/h11,15-16H,4-10,12-14H2,1-3H3
• InChIKey: NUMYRJQRQRIYQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311178
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97092617
• LogD (pH = 7.4): 0.7982668
• Log P: 1.545538
• 摩尔折射率: 102.1373 cm^3
• 极化性: 40.43715 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: 0.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4