1-butyl-2-(4-methylpentanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole

• ChemBase编号: 362429
• 分子式: C21H38N4O2S
• 平均质量: 410.61702
• 单一同位素质量: 410.27154748
• SMILES: c1(n(c(cn1)CN1CC2N(CC1)CCC2)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H38N4O2S/c1-4-5-11-25-20(17-23-12-13-24-10-6-9-19(24)16-23)15-22-21(25)28(26,27)14-7-8-18(2)3/h15,18-19H,4-14,16-17H2,1-3H3
• InChIKey: HJWUOWOJVORFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-2-(4-methylpentanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 1-butyl-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-2-(4-methylpentanesulfonyl)imidazole
• 别名: 2-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81698346
• LogD (pH = 7.4): 2.5837617
• Log P: 3.3086674
• 摩尔折射率: 115.8817 cm^3
• 极化性: 45.95783 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -1.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7