(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 309887
• 分子式: C7H12N2O
• 平均质量: 140.18298
• 单一同位素质量: 140.09496301
• SMILES: C1(=O)N[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: O=C1N[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C7H12N2O/c10-7-5-1-2-6(9-7)4-8-3-5/h5-6,8H,1-4H2,(H,9,10)/t5-,6+/m1/s1
• InChIKey: KNPIHDSEMFBJJK-RITPCOANSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: rac-(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-7-one

登记号

• MDL号: MFCD21364388

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.8019922
• LogD (pH = 7.4): -2.5769196
• Log P: -0.65888476
• 摩尔折射率: 37.3414 cm^3
• 极化性: 14.909609 Å^3
• 极化表面积: 41.13 Å^2