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2-[(4R,4aS)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]

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摘 要: 2-[(4R,4aS)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]quinolin-4-yl]benzoate,Canonical SMILES: C1CC(=O)C2C(C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)[O-],Isomeric SMILES: C1CC(=O)[C@H]2[C@@H](C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=C
[Synonyms]

[Structure]
 2-[(4R,4aS)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,,4-b]

[ Properties Computed from Structure]
Molecular Weight400.40672 [g/mol]
Molecular FormulaC23H18N3O4-
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count2
Tautomer Count34
Exact Mass400.129731
MonoIsotopic Mass400.129731
Topological Polar Surface Area102
Heavy Atom Count30
Formal Charge-1
Complexity821
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(4R,4aS)-3,5-dioxo-2-phenyl-1,4,4a,6,7,9-hexahydropyrazolo[3,
4-b]quinolin-4-yl]benzoate
Canonical SMILES: C1CC(=O)C2C(C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)[O-]
Isomeric SMILES: C1CC(=O)[C@H]2[C@@H](C3=C(NC2=C1)NN(C3=O)C4=CC=CC=C4)C5=CC=CC=C5C(=O)[O-
]
InChI: InChI=1/C23H19N3O4/c27-17-12-6-11-16-19(17)18(14-9-4-5-10-15(14)23(29)
30)20-21(24-16)25-26(22(20)28)13-7-2-1-3-8-13/h1-5,7-11,18-19,24-25H,6,
12H2,(H,29,30)/p-1/t18-,19-/m0/s1/fC23H18N3O4/q-1

 
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