N-(2,5-dimethylphenyl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide

• ChemBase编号: 664771
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Nc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C16H19N3O3/c1-10-3-4-11(2)12(7-10)17-15(22)19-6-5-16(9-19)8-13(20)18-14(16)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)(H,18,20,21)
• InChIKey: OSYWZYAWLKRDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide
• 别名: N-(2,5-dimethylphenyl)-6,8-dioxo-2,7-diazaspiro[4.4]nonane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.110112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.221397
• LogD (pH = 7.4): 1.2205715
• Log P: 1.2214077
• 摩尔折射率: 82.6122 cm^3
• 极化性: 30.784548 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1