1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 119935
• 分子式: C9H16N2O
• 平均质量: 168.23614
• 单一同位素质量: 168.12626314
• SMILES: C1(=O)C2(CNCC1(CNC2)C)C
• Canonical SMILES: O=C1C2(C)CNCC1(C)CNC2
• InChI: InChI=1S/C9H16N2O/c1-8-3-10-5-9(2,7(8)12)6-11-4-8/h10-11H,3-6H2,1-2H3
• InChIKey: VAXDAORNOMZREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• 别名: (1s,5s)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one; 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• CAS号: 80808-96-4
• MDL号: MFCD01083139
• PubChem SID: 162108156
• PubChem CID: 768164

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.2171025
• LogD (pH = 7.4): -2.1708322
• Log P: 0.27081937
• 摩尔折射率: 47.04 cm^3
• 极化性: 18.97357 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true