[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](pyrimidin-5-yl)methanone
Chemical Structure Depiction of
[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](pyrimidin-5-yl)methanone
[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](pyrimidin-5-yl)methanone
Compound characteristics
Compound ID: | SB47-0646 |
Compound Name: | [rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](pyrimidin-5-yl)methanone |
Molecular Weight: | 403.44 |
Molecular Formula: | C21 H21 N7 O2 |
Smiles: | Cc1nc([C@@]23CN(C[C@H]3CN(C2)C(c2cncnc2)=O)C(c2ccccc2)=O)[nH]n1 |
Stereo: | RACEMIC MIXTURE (RELATIVE) |
logP: | -0.2661 |
logD: | -0.2664 |
logSw: | -1.3542 |
Hydrogen bond acceptors count: | 8 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 87.877 |
InChI Key: | MSIBJHZYEWFCMB-UTKZUKDTSA-N |