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

• ChemBase编号: 309728
• 分子式: C8H14N2O
• 平均质量: 154.20956
• 单一同位素质量: 154.11061308
• SMILES: C1(=O)N[C@@H]2CNC[C@H]1CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CNC2
• InChI: InChI=1S/C8H14N2O/c11-8-6-2-1-3-7(10-8)5-9-4-6/h6-7,9H,1-5H2,(H,10,11)/t6-,7+/m1/s1
• InChIKey: BWZHYLDHEREEEC-RQJHMYQMSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10686961

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.9596941
• LogD (pH = 7.4): -1.2634122
• Log P: -0.21431613
• 摩尔折射率: 41.9424 cm^3
• 极化性: 16.74643 Å^3
• 极化表面积: 41.13 Å^2