CH5447240
HIT212710731
sdf文件结构编辑类似物检索
HIT ID: HIT212710731
Cas No: 1253919-92-4
分子式: C26H39N5O4S
分子量: 517.69
常用名: CH5447240
氢键受体数 (HBA): 5
氢键供体数 (HBD): 2
LogP: 2.2337916
IUPAC: 1-{3,5-dimethyl-4-[2-({4-oxo-2-[(1r,4r)-4-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}sulfonyl)ethyl]phenyl}-1-methylurea
IUPAC: 1-{3,5-dimethyl-4-[2-({4-oxo-2-[(1r,4r)-4-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}sulfonyl)ethyl]phenyl}-1-methylurea
SMILES: C[C@H]1CC[C@@H](CC1)C1=NC2(CCN(CC2)S(=O)(=O)CCc2c(C)cc(cc2C)N(C)C(N)=O)C(=O)N1 |wU:4.7,wD:1.0,t:8,(-4.98,-3.62,;-3.74,-2.72,;-2.33,-3.34,;-1.08,-2.44,;-1.25,-.91,;-2.65,-.28,;-3.9,-1.18,;;1.46,-.48,;2.37,.77,;3.14,-.56,;4.68,-.56,;5.45,.77,;4.68,2.1,;3.14,2.1,;6.99,.77,;6.99,2.31,;6.99,-.77,;8.53,.77,;9.3,2.1,;10.84,2.1,;11.61,.77,;10.84,-.56,;13.15,.77,;13.92,2.1,;13.15,3.44,;11.61,3.44,;10.84,4.77,;15.46,2.1,;16.23,.77,;16.23,3.44,;15.46,4.77,;17.77,3.44,;1.46,2.02,;1.94,3.48,;,1.54,)|
SMILES: C[C@H]1CC[C@@H](CC1)C1=NC2(CCN(CC2)S(=O)(=O)CCc2c(C)cc(cc2C)N(C)C(N)=O)C(=O)N1 |wU:4.7,wD:1.0,t:8,(-4.98,-3.62,;-3.74,-2.72,;-2.33,-3.34,;-1.08,-2.44,;-1.25,-.91,;-2.65,-.28,;-3.9,-1.18,;;1.46,-.48,;2.37,.77,;3.14,-.56,;4.68,-.56,;5.45,.77,;4.68,2.1,;3.14,2.1,;6.99,.77,;6.99,2.31,;6.99,-.77,;8.53,.77,;9.3,2.1,;10.84,2.1,;11.61,.77,;10.84,-.56,;13.15,.77,;13.92,2.1,;13.15,3.44,;11.61,3.44,;10.84,4.77,;15.46,2.1,;16.23,.77,;16.23,3.44,;15.46,4.77,;17.77,3.44,;1.46,2.02,;1.94,3.48,;,1.54,)|
InChI key: PNTBFOBXKXSPLI-IRJFHVNHSA-N
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