methyl 1-ethoxy-8-[3-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 748690
• 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(=O)OC)CCN(C(=O)c1cc(c3occc3)ccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1)c1ccco1)C(=O)OC
• InChI: InChI=1S/C23H26N2O6/c1-3-31-25-20(26)15-18(22(28)29-2)23(25)9-11-24(12-10-23)21(27)17-7-4-6-16(14-17)19-8-5-13-30-19/h4-8,13-14,18H,3,9-12,15H2,1-2H3
• InChIKey: MPUQLAHQTMPOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[3-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[3-(furan-2-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[3-(2-furyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4156392
• LogD (pH = 7.4): 1.4156393
• Log P: 1.4156393
• 摩尔折射率: 111.9179 cm^3
• 极化性: 44.31244 Å^3
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.72
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 6