8-(1-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 823192
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)n(cnc1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1cncn1C
• InChI: InChI=1S/C14H20N4O3/c1-17-9-15-7-11(17)12(19)18-4-2-14(3-5-18)6-10(13(20)21)16-8-14/h7,9-10,16H,2-6,8H2,1H3,(H,20,21)
• InChIKey: PEKNKMWAQNHGNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3633856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5871584
• LogD (pH = 7.4): -3.478096
• Log P: -3.477033
• 摩尔折射率: 76.1296 cm^3
• 极化性: 28.98137 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -1.59
• LOG S: -3.35
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2