methyl 8-[3-(3,5-dimethylphenyl)propanoyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 770984
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)CCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)CCc1cc(C)cc(c1)C)C(=O)OC
• InChI: InChI=1S/C24H34N2O6/c1-17-13-18(2)15-19(14-17)5-6-21(27)25-9-7-24(8-10-25)20(23(29)31-4)16-22(28)26(24)32-12-11-30-3/h13-15,20H,5-12,16H2,1-4H3
• InChIKey: BGBSZBLMAZNHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[3-(3,5-dimethylphenyl)propanoyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[3-(3,5-dimethylphenyl)propanoyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[3-(3,5-dimethylphenyl)propanoyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7559606
• LogD (pH = 7.4): 1.7559607
• Log P: 1.7559607
• 摩尔折射率: 119.4205 cm^3
• 极化性: 46.48039 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.59
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9