tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase编号: 282133
• 分子式: C12H18F3NO3
• 平均质量: 281.2714296
• 单一同位素质量: 281.1238781
• SMILES: C1(C2N(C(=O)OC(C)(C)C)CC(C1)C2)(C(F)(F)F)O
• Canonical SMILES: O=C(N1CC2CC1C(C2)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H18F3NO3/c1-10(2,3)19-9(17)16-6-7-4-8(16)11(18,5-7)12(13,14)15/h7-8,18H,4-6H2,1-3H3
• InChIKey: SSBPDQPKOFKDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC传统名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
• 别名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

登记号

• MDL号: MFCD18791491
• PubChem SID: 180667664
• PubChem CID: 50986415

理论计算性质

• Acid pKa: 10.747835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6958467
• LogD (pH = 7.4): 1.6956544
• Log P: 1.6958491
• 摩尔折射率: 60.9419 cm^3
• 极化性: 23.427252 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.405

产品相关信息

• 纯度: 95%