methyl 1-(benzyloxy)-8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 477834
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C/C=C/c1ccc(c(c1)OC)O)OCc1ccccc1
• InChI: InChI=1S/C27H32N2O6/c1-33-24-17-20(10-11-23(24)30)9-6-14-28-15-12-27(13-16-28)22(26(32)34-2)18-25(31)29(27)35-19-21-7-4-3-5-8-21/h3-11,17,22,30H,12-16,18-19H2,1-2H3/b9-6+
• InChIKey: FQFAFKLXKYHBCV-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.995983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.504505
• LogD (pH = 7.4): 2.2521422
• Log P: 2.8679159
• 摩尔折射率: 132.6884 cm^3
• 极化性: 51.39984 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.18
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9