TAK-828F
HIT212670578
sdf文件结构编辑类似物检索
HIT ID: HIT212670578
Cas No: 1854901-94-2
分子式: C28H32FN3O5
分子量: 509.578
常用名: TAK-828F
氢键受体数 (HBA): 6
氢键供体数 (HBD): 2
LogP: 3.838387
IUPAC: 2-[(1s,3s)-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
IUPAC: 2-[(1s,3s)-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
SMILES: COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |wU:6.24,wD:14.15,16.18,(5.33,1.54,;4,2.31,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;-2.67,-3.08,;-4,-2.31,;-2.67,-4.62,;-1.58,-5.71,;-2.67,-6.8,;-2.67,-8.34,;-1.33,-9.11,;,-8.34,;-1.33,-10.65,;-3.76,-5.71,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-6.67,-.77,;-8,,;-9.47,-.48,;-10.37,.77,;-9.47,2.02,;-8.84,3.42,;-10.8,2.79,;-8,1.54,;-6.67,2.31,;-6.67,3.85,;-5.33,1.54,)|
SMILES: COc1ccc2[C@@H](N(CCc2n1)C(=O)[C@@H]1C[C@H](CC(O)=O)C1)C(=O)Nc1cc2CCC(C)(C)c2c(F)c1 |wU:6.24,wD:14.15,16.18,(5.33,1.54,;4,2.31,;2.67,1.54,;1.33,2.31,;,1.54,;;-1.33,-.77,;-1.33,-2.31,;,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;-2.67,-3.08,;-4,-2.31,;-2.67,-4.62,;-1.58,-5.71,;-2.67,-6.8,;-2.67,-8.34,;-1.33,-9.11,;,-8.34,;-1.33,-10.65,;-3.76,-5.71,;-2.67,,;-2.67,1.54,;-4,-.77,;-5.33,,;-6.67,-.77,;-8,,;-9.47,-.48,;-10.37,.77,;-9.47,2.02,;-8.84,3.42,;-10.8,2.79,;-8,1.54,;-6.67,2.31,;-6.67,3.85,;-5.33,1.54,)|
InChI key: ICMFYVOUDGRBLG-VFHHBZAHSA-N
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