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

• ChemBase编号: 381122
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(n(c(cn1)CN1CC2N(CC1)CCC2)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CC1CCCCC1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H32N4O2S/c1-26(24,25)19-20-12-18(23(19)13-16-6-3-2-4-7-16)15-21-10-11-22-9-5-8-17(22)14-21/h12,16-17H,2-11,13-15H2,1H3
• InChIKey: VGGMUVYJSGTSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-2-methanesulfonyl-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-2-methanesulfonylimidazole
• 别名: 2-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

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): -0.6005925
• LogD (pH = 7.4): 1.1662138
• Log P: 1.8913757
• 摩尔折射率: 104.8129 cm^3
• 极化性: 41.551483 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -0.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4