8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 413730
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C16H24N4O2/c1-13-17-6-10-19(13)7-2-3-15(22)20-8-4-16(5-9-20)11-14(21)18-12-16/h6,10H,2-5,7-9,11-12H2,1H3,(H,18,21)
• InChIKey: KLZFXJCDBYJAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9510279
• LogD (pH = 7.4): -1.183185
• Log P: -0.93811804
• 摩尔折射率: 83.1692 cm^3
• 极化性: 31.99031 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -1.18
• LOG S: -1.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4