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

• ChemBase编号: 556386
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1coc2c(c1=O)cccc2)C(=O)OC
• InChI: InChI=1S/C23H26N2O6/c1-3-12-31-25-20(26)13-18(22(28)29-2)23(25)8-10-24(11-9-23)14-16-15-30-19-7-5-4-6-17(19)21(16)27/h3-7,15,18H,1,8-14H2,2H3
• InChIKey: WKTFJWWPEYGTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-[(4-oxo-4H-chromen-3-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-8-[(4-oxochromen-3-yl)methyl]-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-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: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17210378
• LogD (pH = 7.4): 1.1683394
• Log P: 1.3043773
• 摩尔折射率: 113.0218 cm^3
• 极化性: 43.926952 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: 2.11
• LOG S: -4.11
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 7