(1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 309908
• 分子式: C9H16N2O
• 平均质量: 168.23614
• 单一同位素质量: 168.12626314
• SMILES: C1(=O)N([C@@H]2CNC[C@H]1CCC2)C
• Canonical SMILES: CN1[C@H]2CCC[C@@H](C1=O)CNC2
• InChI: InChI=1S/C9H16N2O/c1-11-8-4-2-3-7(9(11)12)5-10-6-8/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: XVEWOCXKHJFPCH-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: rac-(1S,5R)-9-methyl-3,9-diazabicyclo[3.3.2]decan-10-one

登记号

• MDL号: MFCD22370146

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7556121
• LogD (pH = 7.4): -1.0661469
• Log P: 0.009359943
• 摩尔折射率: 46.8391 cm^3
• 极化性: 18.585028 Å^3
• 极化表面积: 32.34 Å^2