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

• ChemBase编号: 314286
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(nn1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc(nn1C)C)C
• InChI: InChI=1S/C15H23N5O3/c1-10-16-12(19(3)17-10)9-20-6-4-15(5-7-20)11(14(22)23)8-13(21)18(15)2/h11H,4-9H2,1-3H3,(H,22,23)
• InChIKey: HUKHMYRANYLONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3913274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7298238
• LogD (pH = 7.4): -4.2731876
• Log P: -3.718956
• 摩尔折射率: 95.2227 cm^3
• 极化性: 31.917158 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.39
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3