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

• ChemBase编号: 636091
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C)OCc1ccccc1
• InChI: InChI=1S/C18H24N2O4/c1-19-10-8-18(9-11-19)15(17(22)23-2)12-16(21)20(18)24-13-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: YCXADQIDEFICHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7231268
• LogD (pH = 7.4): 0.048621934
• Log P: 0.9947637
• 摩尔折射率: 89.3131 cm^3
• 极化性: 35.17401 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5