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

• ChemBase编号: 194312
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C12(C(C(=O)NCCc3ccccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H25NO4/c1-18(2)13-19(9-11-23-18)15(12-16(21)24-19)17(22)20-10-8-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,20,22)
• InChIKey: PZWMTOWLOGJACX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250222
• PubChem CID: 3239408

理论计算性质

• Acid pKa: 15.640525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5401775
• LogD (pH = 7.4): 1.5401776
• Log P: 1.5401776
• 摩尔折射率: 89.9026 cm^3
• 极化性: 35.486282 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 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