SB-277011 dihydrochloride
HIT212670346
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HIT ID: HIT212670346
Cas No: 1226917-67-4
分子式: C28H32Cl2N4O
分子量: 511.49
常用名: SB-277011 dihydrochloride
氢键受体数 (HBA): 4
氢键供体数 (HBD): 1
LogP: 4.628601
IUPAC: N-[(1r,4r)-4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide dihydrochloride
IUPAC: N-[(1r,4r)-4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide dihydrochloride
SMILES: Cl.Cl.O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wU:5.2,wD:8.6,(15.92,,;-.77,-8.96,;-2.71,-3.57,;-4.04,-2.8,;-4.04,-1.26,;-2.71,-.49,;-2.71,1.05,;-1.37,1.82,;-.04,1.05,;1.29,1.82,;2.63,1.05,;3.96,1.82,;3.96,3.36,;5.29,4.13,;6.63,3.36,;7.96,4.13,;9.3,3.36,;9.3,1.82,;7.96,1.05,;6.63,1.82,;5.29,1.05,;10.63,4.13,;11.96,4.9,;-.04,-.49,;-1.37,-1.26,;-5.38,-3.57,;-5.38,-5.11,;-6.71,-5.88,;-8.04,-5.11,;-8.04,-3.57,;-9.38,-2.8,;-9.38,-1.26,;-8.04,-.49,;-6.71,-1.26,;-6.71,-2.8,)|
SMILES: Cl.Cl.O=C(N[C@H]1CC[C@H](CCN2CCc3cc(ccc3C2)C#N)CC1)c1ccnc2ccccc12 |wU:5.2,wD:8.6,(15.92,,;-.77,-8.96,;-2.71,-3.57,;-4.04,-2.8,;-4.04,-1.26,;-2.71,-.49,;-2.71,1.05,;-1.37,1.82,;-.04,1.05,;1.29,1.82,;2.63,1.05,;3.96,1.82,;3.96,3.36,;5.29,4.13,;6.63,3.36,;7.96,4.13,;9.3,3.36,;9.3,1.82,;7.96,1.05,;6.63,1.82,;5.29,1.05,;10.63,4.13,;11.96,4.9,;-.04,-.49,;-1.37,-1.26,;-5.38,-3.57,;-5.38,-5.11,;-6.71,-5.88,;-8.04,-5.11,;-8.04,-3.57,;-9.38,-2.8,;-9.38,-1.26,;-8.04,-.49,;-6.71,-1.26,;-6.71,-2.8,)|
InChI key: HEZIOTGUXSPDAK-ONAIBGCWSA-N
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