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

• ChemBase编号: 572924
• 分子式: C27H38N2O5
• 平均质量: 470.60102
• 单一同位素质量: 470.27807233
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)OCCC(C)C
• InChI: InChI=1S/C27H38N2O5/c1-20(2)11-17-34-29-24(30)18-23(25(31)33-5)27(29)13-15-28(16-14-27)19-22-8-6-21(7-9-22)10-12-26(3,4)32/h6-9,20,23,32H,11,13-19H2,1-5H3
• InChIKey: OBVFQZBVVYXFDV-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}-1-(3-methylbutoxy)-2-oxo-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}-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.715972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35837102
• LogD (pH = 7.4): 2.132443
• Log P: 3.0093277
• 摩尔折射率: 129.2401 cm^3
• 极化性: 51.251053 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.98
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 10