(1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decane

• ChemBase编号: 309906
• 分子式: C9H18N2
• 平均质量: 154.25262
• 单一同位素质量: 154.14699859
• SMILES: N1(C[C@H]2CNC[C@@H]1CCC2)C
• Canonical SMILES: CN1C[C@@H]2CCC[C@H]1CNC2
• InChI: InChI=1S/C9H18N2/c1-11-7-8-3-2-4-9(11)6-10-5-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: CIRFYLKOLBDVLF-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decane
• IUPAC传统名: (1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decane
• 别名: rac-(1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decane

登记号

• MDL号: MFCD22370145

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.0035787
• LogD (pH = 7.4): -2.9615793
• Log P: 0.6688959
• 摩尔折射率: 47.1659 cm^3
• 极化性: 18.918522 Å^3
• 极化表面积: 15.27 Å^2