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

• ChemBase编号: 553247
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1cc(c3occc3)ccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1)c1ccco1)C(=O)OC
• InChI: InChI=1S/C22H24N2O6/c1-28-21(27)17-14-19(25)24(29-2)22(17)8-10-23(11-9-22)20(26)16-6-3-5-15(13-16)18-7-4-12-30-18/h3-7,12-13,17H,8-11,14H2,1-2H3
• InChIKey: JZTJPULYLOUOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0588312
• LogD (pH = 7.4): 1.0588313
• Log P: 1.0588313
• 摩尔折射率: 107.1693 cm^3
• 极化性: 42.477184 Å^3
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -3.16
• 极化表面积: 89.29 Å^2
• 可自由旋转的化学键: 5