(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 309929
• 分子式: C8H16N2
• 平均质量: 140.22604
• 单一同位素质量: 140.13134852
• SMILES: N1(C[C@@H]2CC[C@H]1CNC2)C
• Canonical SMILES: CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C8H16N2/c1-10-6-7-2-3-8(10)5-9-4-7/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: YMTUWYHKZORWRX-SFYZADRCSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21364402

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.380279
• LogD (pH = 7.4): -2.5655975
• Log P: 0.22432725
• 摩尔折射率: 42.5649 cm^3
• 极化性: 17.072641 Å^3
• 极化表面积: 15.27 Å^2