8-(4-methyl-1H-imidazole-2-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 864475
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)10-21-11-17(8-14(21)22)4-6-20(7-5-17)16(23)15-18-9-13(3)19-15/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: GHGMUBTUDFVLEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34415212
• LogD (pH = 7.4): 0.34587833
• Log P: 0.34596112
• 摩尔折射率: 88.2586 cm^3
• 极化性: 33.62674 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.93
• LOG S: -2.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3