2-(2-ethyl-1H-imidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 637883
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-21-24-11-14-27(21)17-22(28)26-12-9-23(10-13-26)15-20(16-25(2)18-23)19-7-5-4-6-8-19/h4-8,11,14,20H,3,9-10,12-13,15-18H2,1-2H3
• InChIKey: ADAGPMHLPULVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9749897
• LogD (pH = 7.4): 0.21363607
• Log P: 2.3556657
• 摩尔折射率: 112.7805 cm^3
• 极化性: 43.645348 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4