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

• ChemBase编号: 122343
• 分子式: C10H18N2O
• 平均质量: 182.26272
• 单一同位素质量: 182.14191321
• SMILES: C1(=O)C2(CNCC1(CNC2)CC)C
• Canonical SMILES: CCC12CNCC(C2=O)(CNC1)C
• InChI: InChI=1S/C10H18N2O/c1-3-10-6-11-4-9(2,8(10)13)5-12-7-10/h11-12H,3-7H2,1-2H3
• InChIKey: AEMWWKOGIPYPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216696
• PubChem CID: 16394878

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8146648
• LogD (pH = 7.4): -1.763661
• Log P: 0.71538806
• 摩尔折射率: 51.641 cm^3
• 极化性: 20.815495 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true