tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

• ChemBase编号: 281879
• 分子式: C11H17F3N2O2
• 平均质量: 266.2600896
• 单一同位素质量: 266.12421245
• SMILES: C1(C2C1NCCN2C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC2C1C2C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C11H17F3N2O2/c1-10(2,3)18-9(17)16-5-4-15-7-6(8(7)16)11(12,13)14/h6-8,15H,4-5H2,1-3H3
• InChIKey: SWVHCYGIHYTBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
• IUPAC传统名: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
• 别名: tert-butyl 7-(trifluoromethyl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

登记号

• MDL号: MFCD16040172
• PubChem SID: 180667410
• PubChem CID: 47003535

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3947412
• LogD (pH = 7.4): 1.2688726
• Log P: 1.3064667
• 摩尔折射率: 57.8228 cm^3
• 极化性: 22.429058 Å^3
• 极化表面积: 41.57 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): 2.803

产品相关信息

• 纯度: 95%