methyl 1-methoxy-8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 603499
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)Cc1c3c(oc(=O)c1)cc(cc3)C)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C23H26N2O7/c1-14-4-5-16-15(12-21(28)32-18(16)10-14)11-19(26)24-8-6-23(7-9-24)17(22(29)30-2)13-20(27)25(23)31-3/h4-5,10,12,17H,6-9,11,13H2,1-3H3
• InChIKey: AAPJZBQWRYXIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-8-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-8-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44103304
• LogD (pH = 7.4): 0.44103312
• Log P: 0.44103312
• 摩尔折射率: 113.4662 cm^3
• 极化性: 43.924843 Å^3
• 极化表面积: 102.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.85
• 极化表面积: 106.36 Å^2