methyl 8-{[4-(methoxycarbonyl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 664263
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C22H28N2O6/c1-4-13-30-24-19(25)14-18(21(27)29-3)22(24)9-11-23(12-10-22)15-16-5-7-17(8-6-16)20(26)28-2/h4-8,18H,1,9-15H2,2-3H3
• InChIKey: ZMHYHIJSUIGHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[4-(methoxycarbonyl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[4-(methoxycarbonyl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[4-(methoxycarbonyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76279104
• LogD (pH = 7.4): 1.0040448
• Log P: 1.7294905
• 摩尔折射率: 110.5011 cm^3
• 极化性: 43.062706 Å^3
• 极化表面积: 85.38 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: 1.98
• LOG S: -3.93
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9