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

• ChemBase编号: 466357
• 分子式: C23H30N2O6
• 平均质量: 430.4941
• 单一同位素质量: 430.21038669
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)C/C=C/c1ccc(c(c1)OC)O)C(=O)OC
• InChI: InChI=1S/C23H30N2O6/c1-4-14-31-25-21(27)16-18(22(28)30-3)23(25)9-12-24(13-10-23)11-5-6-17-7-8-19(26)20(15-17)29-2/h4-8,15,18,26H,1,9-14,16H2,2-3H3/b6-5+
• InChIKey: RGTSMXQOCIYKPW-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-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): -0.48871833
• LogD (pH = 7.4): 1.2589189
• Log P: 1.8746926
• 摩尔折射率: 117.2385 cm^3
• 极化性: 45.26812 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: 1.95
• LOG S: -4.0
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 9