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

• ChemBase编号: 633529
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2n(cnc2)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cncn1C)CCNCC2
• InChI: InChI=1S/C14H20N4O3/c1-17-9-16-7-11(17)12(19)18-8-14(2-4-15-5-3-14)6-10(18)13(20)21/h7,9-10,15H,2-6,8H2,1H3,(H,20,21)
• InChIKey: KWENBAKITMDVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(3-methylimidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(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: 3.3582869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5892797
• LogD (pH = 7.4): -3.4787242
• Log P: -3.4801645
• 摩尔折射率: 76.1296 cm^3
• 极化性: 28.9813 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: -1.28
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2