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

• ChemBase编号: 514547
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)OCC)OC)C(=O)OC
• InChI: InChI=1S/C23H32N2O6/c1-5-13-31-25-21(26)15-18(22(27)29-4)23(25)9-11-24(12-10-23)16-17-7-8-19(28-3)20(14-17)30-6-2/h5,7-8,14,18H,1,6,9-13,15-16H2,2-4H3
• InChIKey: RQMJAOFPTBADAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(3-ethoxy-4-methoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59875387
• LogD (pH = 7.4): 1.1505519
• Log P: 1.767479
• 摩尔折射率: 116.1508 cm^3
• 极化性: 45.50948 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.29
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10