Balovaptan
HIT212035894
sdf文件结构编辑类似物检索
HIT ID: HIT212035894
Cas No: 1228088-30-9
分子式: C22H24ClN5O
分子量: 409.92
常用名: Balovaptan
氢键受体数 (HBA): 5
氢键供体数 (HBD): 0
LogP: 3.706579
IUPAC: 12-chloro-8-methyl-3-[(1r,4r)-4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene
IUPAC: 12-chloro-8-methyl-3-[(1r,4r)-4-(pyridin-2-yloxy)cyclohexyl]-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene
SMILES: [H][C@@]1(CC[C@@H](CC1)Oc1ccccn1)c1nnc2CN(C)Cc3cc(Cl)ccc3-n12 |wD:4.7,1.0,(-2.43,.09,;-.91,-.1,;.62,-.3,;1.22,-1.72,;.29,-2.94,;-1.24,-2.75,;-1.84,-1.33,;.88,-4.36,;-.05,-5.59,;.55,-7.01,;-.38,-8.23,;-1.91,-8.04,;-2.51,-6.62,;-1.57,-5.4,;-1.5,1.32,;-3,1.67,;-3.13,3.2,;-1.71,3.8,;-1.43,5.31,;-.07,6.04,;-.13,7.57,;1.34,5.42,;1.75,3.93,;3.28,3.77,;3.89,2.35,;5.42,2.18,;2.98,1.11,;1.45,1.28,;.83,2.69,;-.71,2.63,)|
SMILES: [H][C@@]1(CC[C@@H](CC1)Oc1ccccn1)c1nnc2CN(C)Cc3cc(Cl)ccc3-n12 |wD:4.7,1.0,(-2.43,.09,;-.91,-.1,;.62,-.3,;1.22,-1.72,;.29,-2.94,;-1.24,-2.75,;-1.84,-1.33,;.88,-4.36,;-.05,-5.59,;.55,-7.01,;-.38,-8.23,;-1.91,-8.04,;-2.51,-6.62,;-1.57,-5.4,;-1.5,1.32,;-3,1.67,;-3.13,3.2,;-1.71,3.8,;-1.43,5.31,;-.07,6.04,;-.13,7.57,;1.34,5.42,;1.75,3.93,;3.28,3.77,;3.89,2.35,;5.42,2.18,;2.98,1.11,;1.45,1.28,;.83,2.69,;-.71,2.63,)|
InChI key: GMPZPHGHNDMRKL-RZDIXWSQSA-N
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