8-(4-methyl-1H-imidazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 494643
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C14H18N4O4/c1-8-11(16-7-15-8)12(20)18-4-2-14(3-5-18)9(13(21)22)6-10(19)17-14/h7,9H,2-6H2,1H3,(H,15,16)(H,17,19)(H,21,22)
• InChIKey: MXOZNTJOEFKXSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7086382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8044856
• LogD (pH = 7.4): -5.3527207
• Log P: -3.306699
• 摩尔折射率: 76.05 cm^3
• 极化性: 28.760817 Å^3
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.03
• LOG S: -1.01
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 2