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

• ChemBase编号: 688327
• 分子式: C22H31N3O6
• 平均质量: 433.49804
• 单一同位素质量: 433.22128573
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C(=O)OC
• InChI: InChI=1S/C22H31N3O6/c1-16(26)23-18-6-4-17(5-7-18)15-24-10-8-22(9-11-24)19(21(28)30-3)14-20(27)25(22)31-13-12-29-2/h4-7,19H,8-15H2,1-3H3,(H,23,26)
• InChIKey: HVGWXUDHUDNQNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4714904
• LogD (pH = 7.4): -0.6974893
• Log P: 0.18549855
• 摩尔折射率: 115.2196 cm^3
• 极化性: 44.477623 Å^3
• 极化表面积: 97.41 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: 1
• Log P: 0.05
• LOG S: -3.71
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9