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

• ChemBase编号: 352867
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1coc2c(c1=O)cc(cc2)C)OCc1ccccc1
• InChI: InChI=1S/C28H30N2O6/c1-19-8-9-24-22(14-19)26(32)21(18-35-24)16-29-12-10-28(11-13-29)23(27(33)34-2)15-25(31)30(28)36-17-20-6-4-3-5-7-20/h3-9,14,18,23H,10-13,15-17H2,1-2H3
• InChIKey: FURLRVIBGUGQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[(6-methyl-4-oxochromen-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-[(6-methyl-4-oxo-4H-chromen-3-yl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3195084
• LogD (pH = 7.4): 2.6707096
• Log P: 2.811022
• 摩尔折射率: 133.5129 cm^3
• 极化性: 51.814274 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: 3.52
• LOG S: -5.78
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 7