tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate

• ChemBase编号: 282143
• 分子式: C13H20F3NO3
• 平均质量: 295.2980096
• 单一同位素质量: 295.13952817
• SMILES: C1(C(F)(F)F)(CC2(C1)CC(NC(=O)OC(C)(C)C)C2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2(C1)CC(C2)(O)C(F)(F)F
• InChI: InChI=1S/C13H20F3NO3/c1-10(2,3)20-9(18)17-8-4-11(5-8)6-12(19,7-11)13(14,15)16/h8,19H,4-7H2,1-3H3,(H,17,18)
• InChIKey: YLHJTGOOTSFYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate
• 别名: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate

登记号

• MDL号: MFCD16990796
• PubChem SID: 180667674
• PubChem CID: 50986472

理论计算性质

• Acid pKa: 11.251728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8368263
• LogD (pH = 7.4): 1.8367661
• Log P: 1.8368272
• 摩尔折射率: 65.4357 cm^3
• 极化性: 25.222443 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.471

产品相关信息

• 纯度: 95%