Name: NTNCB hydrochloride
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214316563
Cas No:191931-56-3
常用名:NTNCB hydrochloride
IUPAC:2-nitro-N-{[(1r,4r)-4-({[(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]amino}methyl)cyclohexyl]methyl}benzene-1-sulfonamide hydrochloride
IUPAC:2-nitro-N-{[(1r,4r)-4-({[(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]amino}methyl)cyclohexyl]methyl}benzene-1-sulfonamide hydrochloride
InChI key:BKCQHNDMUNWNQC-GEIALWGYSA-N

分子式:C25H34ClN3O4S
分子量:508.07
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:Cl.O=N(=O)c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1 |wU:15.14,wD:18.18,(15.33,,;-8.85,.02,;-7.52,.79,;-6.18,.02,;-7.52,2.33,;-8.85,3.1,;-8.85,4.64,;-7.52,5.41,;-6.18,4.64,;-6.18,3.1,;-4.85,2.33,;-5.62,1,;-4.08,3.67,;-3.52,1.56,;-3.52,.02,;-2.18,-.75,;-.85,.02,;.48,-.75,;.48,-2.29,;1.82,-3.06,;3.15,-2.29,;4.49,-3.06,;5.82,-2.29,;5.82,-.75,;7.15,.02,;8.49,-.75,;9.82,.02,;11.15,-.75,;11.15,-2.29,;9.82,-3.06,;8.49,-2.29,;7.15,-3.06,;-.85,-3.06,;-2.18,-2.29,)|
SMILES:Cl.O=N(=O)c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1 |wU:15.14,wD:18.18,(15.33,,;-8.85,.02,;-7.52,.79,;-6.18,.02,;-7.52,2.33,;-8.85,3.1,;-8.85,4.64,;-7.52,5.41,;-6.18,4.64,;-6.18,3.1,;-4.85,2.33,;-5.62,1,;-4.08,3.67,;-3.52,1.56,;-3.52,.02,;-2.18,-.75,;-.85,.02,;.48,-.75,;.48,-2.29,;1.82,-3.06,;3.15,-2.29,;4.49,-3.06,;5.82,-2.29,;5.82,-.75,;7.15,.02,;8.49,-.75,;9.82,.02,;11.15,-.75,;11.15,-2.29,;9.82,-3.06,;8.49,-2.29,;7.15,-3.06,;-.85,-3.06,;-2.18,-2.29,)|

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