2-ethyl-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 595059
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(n(cnc1)CC)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cncn1CC
• InChI: InChI=1S/C16H26N4O/c1-3-19-12-16(9-15(19)21)5-7-18(8-6-16)11-14-10-17-13-20(14)4-2/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: ZXABOUXXCHCKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(3-ethylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2510705
• LogD (pH = 7.4): -0.63491446
• Log P: 0.09344034
• 摩尔折射率: 84.388 cm^3
• 极化性: 32.276134 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: 0.36
• LOG S: -1.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4