Name: Oclacitinib maleate
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212651503
Cas No:1640292-55-2;1208319-27-0
常用名:Oclacitinib maleate
别名:奥拉替尼马来酸盐, PF-03394197 maleate, PF-03394197
别名:奥拉替尼马来酸盐, PF-03394197 maleate, PF-03394197
IUPAC:(2Z)-but-2-enedioic acid; N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide
IUPAC:(2Z)-but-2-enedioic acid; N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide
InChI key:VQIGDTLRBSNOBV-VQIYXBGXSA-N

分子式:C19H27N5O6S
分子量:453.51
氢键供体数 (HBD):2
氢键受体数 (HBA):5
LogP:1.3052185
SMILES:OC(=O)\C=C/C(O)=O.CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |wU:14.12,wD:17.19,(3.08,,;1.54,,;.77,-1.33,;.77,1.33,;-.77,1.33,;-1.54,,;-.77,-1.33,;-3.08,,;20.08,-2.48,;18.75,-1.71,;17.41,-2.48,;16.64,-1.14,;18.18,-3.81,;16.08,-3.25,;14.74,-2.48,;13.41,-3.25,;12.08,-2.48,;12.08,-.94,;13.41,-.17,;14.74,-.94,;10.74,-.17,;9.41,-.94,;10.74,1.37,;12.08,2.14,;12.08,3.68,;10.74,4.45,;9.41,3.68,;7.95,4.16,;7.04,2.91,;7.95,1.67,;9.41,2.14,)|
SMILES:OC(=O)\C=C/C(O)=O.CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |wU:14.12,wD:17.19,(3.08,,;1.54,,;.77,-1.33,;.77,1.33,;-.77,1.33,;-1.54,,;-.77,-1.33,;-3.08,,;20.08,-2.48,;18.75,-1.71,;17.41,-2.48,;16.64,-1.14,;18.18,-3.81,;16.08,-3.25,;14.74,-2.48,;13.41,-3.25,;12.08,-2.48,;12.08,-.94,;13.41,-.17,;14.74,-.94,;10.74,-.17,;9.41,-.94,;10.74,1.37,;12.08,2.14,;12.08,3.68,;10.74,4.45,;9.41,3.68,;7.95,4.16,;7.04,2.91,;7.95,1.67,;9.41,2.14,)|

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