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

• ChemBase编号: 785605
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc[nH]c1C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc[nH]c1C)C
• InChI: InChI=1S/C15H22N4O3/c1-10-12(17-9-16-10)8-19-5-3-15(4-6-19)11(14(21)22)7-13(20)18(15)2/h9,11H,3-8H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: DILWGVHRGMVKBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.564795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2042108
• LogD (pH = 7.4): -3.344453
• Log P: -3.1757376
• 摩尔折射率: 80.7761 cm^3
• 极化性: 31.011871 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: -0.6
• LOG S: -2.23
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3