Name: DS-1040 Tosylate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212667151
Cas No:1335138-89-0
常用名:DS-1040 Tosylate
IUPAC:(2S)-5-amino-2-({1-[(1r,4r)-4-methylcyclohexyl]-1H-imidazol-4-yl}methyl)pentanoic acid; 4-methylbenzene-1-sulfonic acid
IUPAC:(2S)-5-amino-2-({1-[(1r,4r)-4-methylcyclohexyl]-1H-imidazol-4-yl}methyl)pentanoic acid; 4-methylbenzene-1-sulfonic acid
InChI key:BEUWOXSXOMMLGF-HZPCBCDKSA-N

分子式:C23H35N3O5S
分子量:465.61
氢键供体数 (HBD):2
氢键受体数 (HBA):4
LogP:-0.26417303
SMILES:Cc1ccc(cc1)S(O)(=O)=O.C[C@H]1CC[C@@H](CC1)n1cnc(C[C@H](CCCN)C(O)=O)c1 |wU:15.18,23.24,wD:12.11,(14.04,4.06,;14.04,2.52,;15.37,1.75,;15.37,.21,;14.04,-.56,;12.7,.21,;12.7,1.75,;14.04,-2.1,;12.5,-2.1,;14.04,-3.64,;15.58,-2.1,;-8.03,-.52,;-6.5,-.35,;-5.59,-1.6,;-4.06,-1.44,;-3.43,-.03,;-4.34,1.21,;-5.87,1.05,;-1.9,.13,;-1.13,1.46,;.37,1.14,;.53,-.39,;1.87,-1.16,;3.2,-.39,;4.54,-1.16,;5.87,-.39,;7.2,-1.16,;8.54,-.39,;3.2,1.15,;1.87,1.92,;4.54,1.92,;-.87,-1.02,)|
SMILES:Cc1ccc(cc1)S(O)(=O)=O.C[C@H]1CC[C@@H](CC1)n1cnc(C[C@H](CCCN)C(O)=O)c1 |wU:15.18,23.24,wD:12.11,(14.04,4.06,;14.04,2.52,;15.37,1.75,;15.37,.21,;14.04,-.56,;12.7,.21,;12.7,1.75,;14.04,-2.1,;12.5,-2.1,;14.04,-3.64,;15.58,-2.1,;-8.03,-.52,;-6.5,-.35,;-5.59,-1.6,;-4.06,-1.44,;-3.43,-.03,;-4.34,1.21,;-5.87,1.05,;-1.9,.13,;-1.13,1.46,;.37,1.14,;.53,-.39,;1.87,-1.16,;3.2,-.39,;4.54,-1.16,;5.87,-.39,;7.2,-1.16,;8.54,-.39,;3.2,1.15,;1.87,1.92,;4.54,1.92,;-.87,-1.02,)|

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