HIT ID: HIT212020818
Cas No: 845533-86-0
分子式: C36H35BrN2O6
分子量: 671.588
常用名: Bedaquiline fumarate
氢键受体数 (HBA): 4
氢键供体数 (HBD): 1
LogP: 7.1326175
IUPAC: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol; (2E)-but-2-enedioic acid
IUPAC: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol; (2E)-but-2-enedioic acid
SMILES: OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
SMILES: OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChI key: ZLVSPMRFRHMMOY-WWCCMVHESA-N
