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

• ChemBase编号: 752628
• 分子式: C21H36N4O3S
• 平均质量: 424.60054
• 单一同位素质量: 424.25081203
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1CC2N(CC1)CCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H36N4O3S/c1-28-14-13-25-19(17-23-11-12-24-10-6-7-18(24)16-23)15-22-21(25)29(26,27)20-8-4-2-3-5-9-20/h15,18,20H,2-14,16-17H2,1H3
• InChIKey: KEEHTRILAUKBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(cycloheptanesulfonyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-methoxyethyl)imidazole
• 别名: 2-{[2-(cycloheptylsulfonyl)-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): -0.21195257
• LogD (pH = 7.4): 1.5546864
• Log P: 2.2783346
• 摩尔折射率: 115.5606 cm^3
• 极化性: 45.934456 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: 0.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6