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

• ChemBase编号: 122514
• 分子式: C11H20N2O
• 平均质量: 196.2893
• 单一同位素质量: 196.15756327
• SMILES: C1(=O)C2(CNCC1(CNC2)CC)CC
• Canonical SMILES: CCC12CNCC(C2=O)(CNC1)CC
• InChI: InChI=1S/C11H20N2O/c1-3-10-5-12-7-11(4-2,9(10)14)8-13-6-10/h12-13H,3-8H2,1-2H3
• InChIKey: RBFBTDVSTGPANP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216867
• PubChem CID: 16394979

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4159405
• LogD (pH = 7.4): -1.3615108
• Log P: 1.1599567
• 摩尔折射率: 56.242 cm^3
• 极化性: 22.658176 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true