1-methyl-8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 469484
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1n(cnc1)CC(C)C)CC2
• Canonical SMILES: CC(Cn1cncc1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C18H28N4O3/c1-13(2)10-22-12-19-9-14(22)11-21-6-4-18(5-7-21)15(17(24)25)8-16(23)20(18)3/h9,12-13,15H,4-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: FZQINEGCSRAGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6233323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4190605
• LogD (pH = 7.4): -2.2425385
• Log P: -2.1704936
• 摩尔折射率: 94.667 cm^3
• 极化性: 36.50569 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5