methyl 1-ethoxy-8-[2-(methoxycarbonyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 402659
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1c(C(=O)OC)cccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccccc1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C21H26N2O7/c1-4-30-23-17(24)13-16(20(27)29-3)21(23)9-11-22(12-10-21)18(25)14-7-5-6-8-15(14)19(26)28-2/h5-8,16H,4,9-13H2,1-3H3
• InChIKey: NELZAACRNXZIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[2-(methoxycarbonyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[2-(methoxycarbonyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[2-(methoxycarbonyl)benzoyl]-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): 0.71164423
• LogD (pH = 7.4): 0.71164423
• Log P: 0.71164423
• 摩尔折射率: 106.4161 cm^3
• 极化性: 41.023136 Å^3
• 极化表面积: 102.45 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: 0.01
• LOG S: -3.57
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 7