Tetraazabicyclo molecules have attracted extensive attention from synthetic energetic materials researchers due to their high density and detonation performance. To expand the types of skeletal structures of tetraazabicyclo molecules and explore the intrinsic relationships between different skeletal structures， in this study， nitroguanidine， glyoxal and urea were used as raw materials to construct a tetraazabicyclo framework by two-step cyclization reaction， and then nitration was carried out to obtain 2-nitro-3-keto-7-nitroimino-2，4，6，8-tetraazabicyclo［3.3.0］octane（4）. This compound is a novel tetraazabicyclic molecule incorporating both glycoluril and nitroguanidine structural motifs. The structure of the intermediates and target compounds was confirmed through fourier transform infrared spectroscopy， nuclear magnetic resonance， elemental analysis， and X-ray single crystal diffraction. The intermediate crystal 3·0.5H₂O and the target compound crystal 4 were obtained. Among them， the crystal of compound 4 belongs to the triclinic crystal system， P-1 space group， with a density of 1.881 g·cm^-3 （150 K）， and with unit cell parameters of a=6.5172（3） Å， b=9.4087（4） Å， c=13.6334（5） Å， α=γ=90°， β=102.542（2）°. Compound 4 was tested by TG-DSC simultaneous thermal analysis， and its enthalpy of formation and detonation properties were calculated using atomization method and EXPLO5 software， and its mechanical sensitivity was tested by BAM method. The results showed that the thermal decomposition temperature of compound 4 reached 243 ℃， the theoretical detonation velocity and detonation pressure were 8538 m·s^-1， 30.17 GPa， and the impact sensitivity and friction sensitivity were 10 J and 120 N， respectively. It has good detonation performance and thermal stability.