methyl 8-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 351381
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)C)C(=O)OC
• InChI: InChI=1S/C24H30N2O6/c1-4-11-32-26-21(27)13-19(23(29)30-3)24(26)7-9-25(10-8-24)14-17-15-31-20-6-5-16(2)12-18(20)22(17)28/h5-6,12,15,19H,4,7-11,13-14H2,1-3H3
• InChIKey: PHQSXRNGHKOQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(6-methyl-4-oxochromen-3-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4743655
• LogD (pH = 7.4): 1.8255668
• Log P: 1.9658793
• 摩尔折射率: 118.1729 cm^3
• 极化性: 45.932262 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.83
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 7