methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 408424
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)C(=O)OC
• InChI: InChI=1S/C25H32N2O5/c1-5-16-32-27-22(28)17-21(23(29)31-4)25(27)12-14-26(15-13-25)18-20-8-6-19(7-9-20)10-11-24(2,3)30/h5-9,21,30H,1,12-18H2,2-4H3
• InChIKey: HXKYOPGLNFUGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.52129716
• LogD (pH = 7.4): 1.2527747
• Log P: 2.1296594
• 摩尔折射率: 119.9806 cm^3
• 极化性: 47.3298 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.715972
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.8
• LOG S: -4.8
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6