N-ethyl-7,7-dimethyl-2-oxo-N-phenyl-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 194629
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C2(OC(=O)C1)CC(OCC2)(C)C)C(=O)N(c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CC(=O)OC21CCOC(C2)(C)C)c1ccccc1
• InChI: InChI=1S/C19H25NO4/c1-4-20(14-8-6-5-7-9-14)17(22)15-12-16(21)24-19(15)10-11-23-18(2,3)13-19/h5-9,15H,4,10-13H2,1-3H3
• InChIKey: DTYANKZKMZCOQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250539
• PubChem CID: 2928414

理论计算性质

• Acid pKa: 14.541754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7654856
• LogD (pH = 7.4): 1.7654856
• Log P: 1.7654856
• 摩尔折射率: 89.9579 cm^3
• 极化性: 35.474747 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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