tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate

• ChemBase编号: 162596
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: C1N(C2(CC(C1)O)CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCN(C2(C1)CCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-8-5-10(15)9-13(14)6-4-7-13/h10,15H,4-9H2,1-3H3
• InChIKey: HEGAYMHXIDYCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate
• IUPAC传统名: tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate
• 别名: 8-Hydroxy-5-azaspiro[3.5]nonane-5-carboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-8-hydroxy-5-azaspiro[3.5]nonane; tert-butyl 8-hydroxy-5-azaspiro[3.5]nonane-5-carboxylate

登记号

• CAS号: 929971-93-7
• MDL号: MFCD09040692
• PubChem SID: 162256731
• PubChem CID: 16228745

理论计算性质

• Acid pKa: 15.158854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2422761
• LogD (pH = 7.4): 1.2422761
• Log P: 1.2422761
• 摩尔折射率: 65.1146 cm^3
• 极化性: 25.756233 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.654

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - B656600

An intermediate in the new synthesis of 2-spiropiperidines.

参考文献

• Ciblat, S., et al.: Tetrahedron Lett., 42, 4815 (2001)