Six nitrogen-doping CL-20 derivatives were designed and investigated as energetic materials at B3LYP/6-31G** level based on the density functional theory method. Results show that nitrogen-doping derivatives exhibit high crystal densities (1.98 approximate to 2.18gcm(-3)) and positive heats of formation (451.68 approximate to 949.68kJmol(-1)). Among nitrogen-doping derivatives, 2,4,6,8,10,12-hexanitro-2,4,6,8,9,10,12-heptaazaisowurtzitane(A1), 2,4,6,8,10,12-hexanitro-2,3,4,6,8,9,10,12-octaazaisowurtzitane(B1) and 2,4,6,8,10,12-hexanitro-1,2,3,4,6,8,9,10,12-nonaazaisowurtzitane(C1) possess better detonation velocity and pressure than CL-20, and A1 gives the best performance (DK-J center dot A1=9.6kms(-1); PK-J center dot A1=43.07GPa). Moreover, the specific impulse, brisance, and power of N-doping CL-20 derivatives are also higher than that of CL-20. The thermal stability and sensitivity of nitrogen-doping molecules were analyzed via the bond dissociation energy (BDE), the characteristic height (h(50)) andelectrostatic sensitivity (E-ES). The results indicate thatthestability of A1, B1 and 2,4,6,8,10,12-hexanitro-1,2,3,4,6,7,8,9,10,12-decaazaisowurtzitane(D1) is comparable with that of CL-20. Considering detonation performance and stability, A1 and B1 may be promising candidates as energetic materials with superior detonation performance and favorable stability.