2-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 669441
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: c1(n(c(cn1)CN1CC2(CN(CCC2)C)CCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCC2(C1)CCCN(C2)C
• InChI: InChI=1S/C24H36N4O2S/c1-3-31(29,30)23-25-17-22(28(23)16-11-21-9-5-4-6-10-21)18-27-15-8-13-24(20-27)12-7-14-26(2)19-24/h4-6,9-10,17H,3,7-8,11-16,18-20H2,1-2H3
• InChIKey: KWOUPRATHPAWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35623166
• LogD (pH = 7.4): 2.1740334
• Log P: 2.9788907
• 摩尔折射率: 127.2224 cm^3
• 极化性: 49.9507 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -1.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6