tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 65285
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)CC(CO2)O
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-6-4-13(5-7-14)8-10(15)9-17-13/h10,15H,4-9H2,1-3H3
• InChIKey: HCDWHGFENXBNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• 别名: 3-Hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid tert-butyl ester; tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate; N-Boc-1-Oxa-8-azaspiro[4.5]decan-3-ol; N-BOC-1-OXA-8-AZA-SPIRO[4.5]DECAN-3-OL

登记号

• CAS号: 240401-09-6
• MDL号: MFCD09749842
• PubChem SID: 162031024
• PubChem CID: 22744549

理论计算性质

• Acid pKa: 14.372928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23336925
• LogD (pH = 7.4): 0.2333692
• Log P: 0.23336925
• 摩尔折射率: 66.9125 cm^3
• 极化性: 26.481062 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%; 97%; 98%