1-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-phenylmethanesulfonyl-1H-imidazole

• ChemBase编号: 510984
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN1CC2N(CC1)CCC2)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C22H32N4O2S/c1-18(2)14-26-21(16-24-11-12-25-10-6-9-20(25)15-24)13-23-22(26)29(27,28)17-19-7-4-3-5-8-19/h3-5,7-8,13,18,20H,6,9-12,14-17H2,1-2H3
• InChIKey: JIMYOLXYUYPTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-phenylmethanesulfonyl-1H-imidazole
• IUPAC传统名: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-methylpropyl)-2-phenylmethanesulfonylimidazole
• 别名: 2-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.40709996
• LogD (pH = 7.4): 2.173806
• Log P: 2.898058
• 摩尔折射率: 117.3417 cm^3
• 极化性: 46.340813 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.611473
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 3.31
• LOG S: -0.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6