Name: AX15839
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212712129
Cas No:
常用名:AX15839
别名:AX-15839, AX 15839
IUPAC:2,9-dimethyl-5-{[(1r,4r)-4-hydroxycyclohexyl]amino}-2,6,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
IUPAC:2,9-dimethyl-5-{[(1r,4r)-4-hydroxycyclohexyl]amino}-2,6,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
InChI key:XDCQYSVFUPULSL-HDJSIYSDSA-N

分子式:C20H24N4O2
分子量:352.438
氢键供体数 (HBD):2
氢键受体数 (HBA):5
LogP:1.881668
SMILES:CN1c2ccccc2C(=O)N(C)c2cnc(N[C@H]3CC[C@H](O)CC3)cc12 |wU:17.17,wD:20.21,(7.1,-.62,;7.1,.92,;8.49,1.59,;9.62,.54,;11.09,.99,;11.43,2.5,;10.3,3.54,;8.83,3.09,;7.87,4.29,;8.54,5.68,;6.33,4.29,;5.66,5.68,;5.37,3.09,;3.9,3.54,;2.77,2.5,;3.11,.99,;1.98,-.05,;.51,.4,;-.62,-.65,;-2.09,-.19,;-2.43,1.31,;-3.9,1.76,;-1.3,2.36,;.17,1.9,;4.58,.54,;5.71,1.59,)|
SMILES:CN1c2ccccc2C(=O)N(C)c2cnc(N[C@H]3CC[C@H](O)CC3)cc12 |wU:17.17,wD:20.21,(7.1,-.62,;7.1,.92,;8.49,1.59,;9.62,.54,;11.09,.99,;11.43,2.5,;10.3,3.54,;8.83,3.09,;7.87,4.29,;8.54,5.68,;6.33,4.29,;5.66,5.68,;5.37,3.09,;3.9,3.54,;2.77,2.5,;3.11,.99,;1.98,-.05,;.51,.4,;-.62,-.65,;-2.09,-.19,;-2.43,1.31,;-3.9,1.76,;-1.3,2.36,;.17,1.9,;4.58,.54,;5.71,1.59,)|

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