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

• ChemBase编号: 619461
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CC2N(CC1)CCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H34N4O3S/c1-19(2,3)15-27(24,25)18-20-12-17(23(18)10-11-26-4)14-21-8-9-22-7-5-6-16(22)13-21/h12,16H,5-11,13-15H2,1-4H3
• InChIKey: OAKHOZXXVTWQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(2,2-dimethylpropanesulfonyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-methoxyethyl)imidazole
• 别名: 2-{[2-[(2,2-dimethylpropyl)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): -0.98602146
• LogD (pH = 7.4): 0.7806519
• Log P: 1.5046102
• 摩尔折射率: 108.1707 cm^3
• 极化性: 42.981815 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: 1.93
• LOG S: 0.22
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7