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

• ChemBase编号: 122365
• 分子式: C10H20N2O
• 平均质量: 184.2786
• 单一同位素质量: 184.15756327
• SMILES: C12(C(C(CNC2)(CNC1)CC)O)C
• Canonical SMILES: CCC12CNCC(C2O)(CNC1)C
• InChI: InChI=1S/C10H20N2O/c1-3-10-6-11-4-9(2,8(10)13)5-12-7-10/h8,11-13H,3-7H2,1-2H3
• InChIKey: CWSIESKTXJNZRY-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-ol
• IUPAC传统名: 1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• 别名: (1R,5R,9S)-1-ethyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 162216718
• PubChem CID: 16394891

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.163887
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.530225
• LogD (pH = 7.4): -3.1629057
• Log P: -0.20416658
• 摩尔折射率: 52.2575 cm^3
• 极化性: 21.362965 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1