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

• ChemBase编号: 645616
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(n(cnc1)C)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1cncn1C
• InChI: InChI=1S/C15H24N4O/c1-3-19-11-15(8-14(19)20)4-6-18(7-5-15)10-13-9-16-12-17(13)2/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: RURQTUKOZKYDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(1-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(3-methylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(1-methyl-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): -2.5547318
• LogD (pH = 7.4): -0.958918
• Log P: -0.26336762
• 摩尔折射率: 79.6394 cm^3
• 极化性: 30.43617 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3