methyl 1-(2-methoxyethoxy)-2-oxo-8-(5-phenoxyfuran-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 853113
• 分子式: C24H28N2O8
• 平均质量: 472.48772
• 单一同位素质量: 472.18456587
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1oc(cc1)Oc1ccccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccc(o1)Oc1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H28N2O8/c1-30-14-15-32-26-20(27)16-18(23(29)31-2)24(26)10-12-25(13-11-24)22(28)19-8-9-21(34-19)33-17-6-4-3-5-7-17/h3-9,18H,10-16H2,1-2H3
• InChIKey: UEOKMYAZPFFUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9542087
• LogD (pH = 7.4): 0.9542087
• Log P: 0.9542087
• 摩尔折射率: 118.5707 cm^3
• 极化性: 46.347263 Å^3
• 极化表面积: 107.75 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: 8
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.63
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 9