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

• ChemBase编号: 122736
• 分子式: C11H22N2O
• 平均质量: 198.30518
• 单一同位素质量: 198.17321333
• SMILES: C12(C(C(CNC1)(CNC2)CCC)O)C
• Canonical SMILES: CCCC12CNCC(C2O)(CNC1)C
• InChI: InChI=1S/C11H22N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h9,12-14H,3-8H2,1-2H3
• InChIKey: MMZAFWCXLNNEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• 别名: (1R,5R,9S)-1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 162217089
• PubChem CID: 17571648

理论计算性质

• Acid pKa: 14.163425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.0852447
• LogD (pH = 7.4): -2.717732
• Log P: 0.24040209
• 摩尔折射率: 56.8585 cm^3
• 极化性: 23.206133 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true