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

• ChemBase编号: 194569
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C12(C(C(=O)Nc3c4c(ccc3)cccc4)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-20(2)13-21(10-11-25-20)16(12-18(23)26-21)19(24)22-17-9-5-7-14-6-3-4-8-15(14)17/h3-9,16H,10-13H2,1-2H3,(H,22,24)
• InChIKey: ONFWNOFBILYTCD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250479
• PubChem CID: 2929366

理论计算性质

• Acid pKa: 13.177314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5340884
• LogD (pH = 7.4): 2.5340877
• Log P: 2.5340884
• 摩尔折射率: 98.5436 cm^3
• 极化性: 39.283024 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