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

• ChemBase编号: 309915
• 分子式: C8H14N2O
• 平均质量: 154.20956
• 单一同位素质量: 154.11061308
• SMILES: C1(=O)N([C@H]2CC[C@@H]1CNC2)C
• Canonical SMILES: CN1[C@@H]2CNC[C@H](C1=O)CC2
• InChI: InChI=1S/C8H14N2O/c1-10-7-3-2-6(8(10)11)4-9-5-7/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1
• InChIKey: ZUPCKOVDCHXISZ-RQJHMYQMSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22370147

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.5827227
• LogD (pH = 7.4): -2.3739963
• Log P: -0.4352087
• 摩尔折射率: 42.2381 cm^3
• 极化性: 16.74643 Å^3
• 极化表面积: 32.34 Å^2