7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 194505
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C12(C(C(=O)Nc3cc(ccc3)C)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H23NO4/c1-12-5-4-6-13(9-12)19-16(21)14-10-15(20)23-18(14)7-8-22-17(2,3)11-18/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,21)
• InChIKey: RHHRRJQNVUNINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: 7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

登记号

• PubChem SID: 164250415
• PubChem CID: 3775392

理论计算性质

• Acid pKa: 13.826917
• 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: 33.56274 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