methyl 8-[2-(2-chlorophenoxy)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 317602
• 分子式: C21H27ClN2O7
• 平均质量: 454.90128
• 单一同位素质量: 454.15067889
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)COc1c(Cl)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)COc1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C21H27ClN2O7/c1-28-11-12-31-24-18(25)13-15(20(27)29-2)21(24)7-9-23(10-8-21)19(26)14-30-17-6-4-3-5-16(17)22/h3-6,15H,7-14H2,1-2H3
• InChIKey: GECNYPQPBILMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(2-chlorophenoxy)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(2-chlorophenoxy)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(2-chlorophenoxy)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 16.580704
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.57115763
• LogD (pH = 7.4): 0.57115763
• Log P: 0.57115763
• 摩尔折射率: 110.7821 cm^3
• 极化性: 43.79988 Å^3
• 极化表面积: 94.61 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: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.58
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 9