methyl 1-methoxy-2-oxo-8-[(4-oxo-4H-chromen-3-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 441109
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1coc2c(c1=O)cccc2)C(=O)OC
• InChI: InChI=1S/C21H24N2O6/c1-27-20(26)16-11-18(24)23(28-2)21(16)7-9-22(10-8-21)12-14-13-29-17-6-4-3-5-15(17)19(14)25/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: CUGNJXYJXSCSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-2-oxo-8-[(4-oxo-4H-chromen-3-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-2-oxo-8-[(4-oxochromen-3-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-2-oxo-8-[(4-oxo-4H-chromen-3-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.90335387
• LogD (pH = 7.4): 0.4370895
• Log P: 0.5731275
• 摩尔折射率: 103.8591 cm^3
• 极化性: 40.507103 Å^3
• 极化表面积: 85.38 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: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.21
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 5