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

• ChemBase编号: 854395
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CC2N(CC1)CCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H36N4O3S/c1-28-13-12-25-20(16-23-10-11-24-9-5-8-19(24)15-23)14-22-21(25)29(26,27)17-18-6-3-2-4-7-18/h14,18-19H,2-13,15-17H2,1H3
• InChIKey: PTICXFDQBOWNEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4940764
• LogD (pH = 7.4): 1.2726004
• Log P: 1.9965894
• 摩尔折射率: 115.7734 cm^3
• 极化性: 45.93452 Å^3
• 极化表面积: 67.67 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: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -0.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7