8-(1H-imidazol-2-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 736055
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H20N4O3/c1-17-12(19)8-10(13(20)21)14(17)2-6-18(7-3-14)9-11-15-4-5-16-11/h4-5,10H,2-3,6-9H2,1H3,(H,15,16)(H,20,21)
• InChIKey: OXNRJZVDBATUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.488673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2680085
• LogD (pH = 7.4): -3.8353653
• Log P: -3.2970123
• 摩尔折射率: 75.4756 cm^3
• 极化性: 29.257036 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.16
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3