tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate

• ChemBase编号: 282141
• 分子式: C12H18F3NO3
• 平均质量: 281.2714296
• 单一同位素质量: 281.1238781
• SMILES: N1(C(=O)OC(C)(C)C)CC2(C1)CC(C(F)(F)F)(C2)O
• Canonical SMILES: O=C(N1CC2(C1)CC(C2)(O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H18F3NO3/c1-9(2,3)19-8(17)16-6-10(7-16)4-11(18,5-10)12(13,14)15/h18H,4-7H2,1-3H3
• InChIKey: HKDQMAXFXVWMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC传统名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate
• 别名: tert-butyl 6-hydroxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptane-2-carboxylate

登记号

• MDL号: MFCD16990794
• PubChem SID: 180667672
• PubChem CID: 50986413

理论计算性质

• Acid pKa: 11.246086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4234129
• LogD (pH = 7.4): 1.4233519
• Log P: 1.4234138
• 摩尔折射率: 61.1522 cm^3
• 极化性: 23.427233 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): 1.229

产品相关信息

• 纯度: 95%