methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 321765
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc(C)c(cc1C)OC)C(=O)OC
• InChI: InChI=1S/C23H32N2O5/c1-6-11-30-25-21(26)14-19(22(27)29-5)23(25)7-9-24(10-8-23)15-18-12-17(3)20(28-4)13-16(18)2/h6,12-13,19H,1,7-11,14-15H2,2-5H3
• InChIKey: FOIGYFGQOFQPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(4-methoxy-2,5-dimethylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30653918
• LogD (pH = 7.4): 1.4388262
• Log P: 2.595185
• 摩尔折射率: 115.0214 cm^3
• 极化性: 44.6615 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.66
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8