tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

• ChemBase编号: 309891
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)CN2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-5-10(8-14)13-6-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
• InChIKey: IHTTXKKKRHFNJF-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• IUPAC传统名: tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: tert-butyl rac-(1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

登记号

• MDL号: MFCD21364390

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.060183
• LogD (pH = 7.4): -1.0331142
• Log P: 1.1244724
• 摩尔折射率: 62.2653 cm^3
• 极化性: 24.80672 Å^3
• 极化表面积: 41.57 Å^2