Name: ND-2158
Rating: 5 (10 reviews)

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HIT ID:HIT212693169
Cas No:1388896-07-8
常用名:ND-2158
别名:ND 2158
IUPAC:(2S)-2-hydroxy-3-[(3R)-12-{[(1r,4r)-4-(morpholin-4-yl)cyclohexyl]oxy}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
IUPAC:(2S)-2-hydroxy-3-[(3R)-12-{[(1r,4r)-4-(morpholin-4-yl)cyclohexyl]oxy}-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
InChI key:ZSMULWAVKYFPSS-FPCVCCKLSA-N

分子式:C22H30N4O4S
分子量:446.57
氢键供体数 (HBD):2
氢键受体数 (HBA):7
LogP:1.9508377
SMILES:NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |wU:20.23,wD:6.5,17.16,3.3,(8.18,-5.21,;6.86,-4.42,;5.51,-5.16,;6.89,-2.88,;8.24,-2.13,;5.57,-2.08,;5.6,-.54,;6.86,.34,;6.42,1.81,;4.88,1.84,;3.65,2.77,;2.39,1.89,;.89,2.24,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.23,-2.18,;1.17,-3.3,;-.32,-2.95,;-1.38,-4.08,;-.93,-5.55,;.57,-5.9,;1.62,-4.78,;-1.98,-6.67,;-1.54,-8.15,;-2.59,-9.27,;-4.09,-8.92,;-4.54,-7.45,;-3.48,-6.32,;2.83,.42,;4.37,.39,)|
SMILES:NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |wU:20.23,wD:6.5,17.16,3.3,(8.18,-5.21,;6.86,-4.42,;5.51,-5.16,;6.89,-2.88,;8.24,-2.13,;5.57,-2.08,;5.6,-.54,;6.86,.34,;6.42,1.81,;4.88,1.84,;3.65,2.77,;2.39,1.89,;.89,2.24,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.23,-2.18,;1.17,-3.3,;-.32,-2.95,;-1.38,-4.08,;-.93,-5.55,;.57,-5.9,;1.62,-4.78,;-1.98,-6.67,;-1.54,-8.15,;-2.59,-9.27,;-4.09,-8.92,;-4.54,-7.45,;-3.48,-6.32,;2.83,.42,;4.37,.39,)|

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