7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 193902
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C12(C(C(=O)Nc3c(C)cccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H23NO4/c1-12-6-4-5-7-14(12)19-16(21)13-10-15(20)23-18(13)8-9-22-17(2,3)11-18/h4-7,13H,8-11H2,1-3H3,(H,19,21)
• InChIKey: DAQZCHOLHGHNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 7,7-dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

登记号

• PubChem SID: 164249812
• PubChem CID: 2928411

理论计算性质

• Acid pKa: 13.937844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.058033
• LogD (pH = 7.4): 2.058033
• Log P: 2.058033
• 摩尔折射率: 87.1346 cm^3
• 极化性: 33.563267 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds