methyl 1-ethoxy-8-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 399786
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccc(o1)c1ccc(cc1)OC)C(=O)OC
• InChI: InChI=1S/C24H28N2O7/c1-4-32-26-21(27)15-18(23(29)31-3)24(26)11-13-25(14-12-24)22(28)20-10-9-19(33-20)16-5-7-17(30-2)8-6-16/h5-10,18H,4,11-15H2,1-3H3
• InChIKey: OUNYSULNCMEXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[5-(4-methoxyphenyl)furan-2-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[5-(4-methoxyphenyl)-2-furoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1779692
• LogD (pH = 7.4): 1.1779692
• Log P: 1.1779692
• 摩尔折射率: 118.2586 cm^3
• 极化性: 46.85698 Å^3
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.47
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 7