methyl 1-(2-methoxyethoxy)-2-oxo-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 314697
• 分子式: C23H34N2O8
• 平均质量: 466.52466
• 单一同位素质量: 466.23151606
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)C1CC(=O)OC21CCCCC2)C(=O)OC
• InChI: InChI=1S/C23H34N2O8/c1-30-12-13-32-25-18(26)14-17(21(29)31-2)22(25)8-10-24(11-9-22)20(28)16-15-19(27)33-23(16)6-4-3-5-7-23/h16-17H,3-15H2,1-2H3
• InChIKey: LTTHPEVOBCDXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.168732
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.07520268
• LogD (pH = 7.4): -0.07520237
• Log P: -0.07520237
• 摩尔折射率: 114.6693 cm^3
• 极化性: 45.68992 Å^3
• 极化表面积: 111.68 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: 8
• 质子供体: 0
• Log P: 0.29
• LOG S: -4.16
• 极化表面积: 111.68 Å^2
• 可自由旋转的化学键: 7