methyl 8-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 657854
• 分子式: C22H28N2O8
• 平均质量: 448.46632
• 单一同位素质量: 448.18456587
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)C1Oc3c(OC1)cccc3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)C1COc2c(O1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H28N2O8/c1-28-11-12-31-24-19(25)13-15(21(27)29-2)22(24)7-9-23(10-8-22)20(26)18-14-30-16-5-3-4-6-17(16)32-18/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: ZCGHARSFWDGZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.688713
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.15012698
• LogD (pH = 7.4): -0.15012918
• Log P: -0.15012695
• 摩尔折射率: 110.2168 cm^3
• 极化性: 43.68971 Å^3
• 极化表面积: 103.84 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: 0.65
• LOG S: -3.02
• 极化表面积: 103.84 Å^2
• 可自由旋转的化学键: 7