tert-butyl (1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

• ChemBase编号: 308547
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: C(=O)(N1C[C@H]2N[C@@H](CC1)CC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: WFPATFQNPHQQIG-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
• IUPAC传统名: tert-butyl (1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
• 别名: tert-butyl rac-(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

登记号

• MDL号: MFCD12755902

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0966027
• LogD (pH = 7.4): -1.7892333
• Log P: 1.1396775
• 摩尔折射率: 62.1907 cm^3
• 极化性: 24.80672 Å^3
• 极化表面积: 41.57 Å^2