Name: CPI-1328
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214323416
Cas No:2390367-27-6
常用名:CPI-1328
IUPAC:3-{[(2R)-9-chloro-2,4-dimethyl-5-oxo-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methyl}-6-methyl-4-(methylsulfanyl)-1,2-dihydropyridin-2-one
IUPAC:3-{[(2R)-9-chloro-2,4-dimethyl-5-oxo-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]methyl}-6-methyl-4-(methylsulfanyl)-1,2-dihydropyridin-2-one
InChI key:JBITZLMCDYBANM-JAGNJQOISA-N

分子式:C28H36ClN3O4S
分子量:546.12
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]1(CC[C@@H](CC1)N(C)C)[C@]1(C)Oc2c(O1)c(Cl)c1CCN(Cc3c(SC)cc(C)[nH]c3=O)C(=O)c1c2C |wU:4.7,1.0,wD:10.11,1.10,(9.17,1.25,;8.85,-.26,;8.53,-1.77,;9.67,-2.8,;11.14,-2.32,;11.46,-.81,;10.31,.22,;12.28,-3.35,;13.75,-2.88,;11.96,-4.86,;7.7,.77,;8.85,1.8,;6.8,2.02,;5.33,1.54,;5.33,,;6.8,-.48,;4,-.77,;4,-2.31,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-1.33,-.77,;-1.33,-2.31,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,2.31,;-4,3.85,;1.33,2.31,;1.33,3.85,;2.67,1.54,;4,2.31,;4,3.85,)|
SMILES:[H][C@@]1(CC[C@@H](CC1)N(C)C)[C@]1(C)Oc2c(O1)c(Cl)c1CCN(Cc3c(SC)cc(C)[nH]c3=O)C(=O)c1c2C |wU:4.7,1.0,wD:10.11,1.10,(9.17,1.25,;8.85,-.26,;8.53,-1.77,;9.67,-2.8,;11.14,-2.32,;11.46,-.81,;10.31,.22,;12.28,-3.35,;13.75,-2.88,;11.96,-4.86,;7.7,.77,;8.85,1.8,;6.8,2.02,;5.33,1.54,;5.33,,;6.8,-.48,;4,-.77,;4,-2.31,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-1.33,-.77,;-1.33,-2.31,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,2.31,;-4,3.85,;1.33,2.31,;1.33,3.85,;2.67,1.54,;4,2.31,;4,3.85,)|

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