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(10bR)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1

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摘 要: (10bR)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,,3]benzoxazine-5,4'-piperidine],Canonical SMILES: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=CC=C4)C5=C(O2)C=CC(=C5)Br,Isomeric SMILES: CN1CCC2(CC1)N3[C@H](CC(=N3)C4=CC=CC=C4)C5=C(O2)C=CC(=C5)B
[Synonyms]

[Structure]
 (10bR)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1

[ Properties Computed from Structure]
Molecular Weight412.32288 [g/mol]
Molecular FormulaC21H22BrN3O
XLogP4.8
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count1
Exact Mass411.094625
MonoIsotopic Mass411.094625
Topological Polar Surface Area28.1
Heavy Atom Count26
Formal Charge0
Complexity554
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (10bR)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,
3]benzoxazine-5,4'-piperidine]
Canonical SMILES: CN1CCC2(CC1)N3C(CC(=N3)C4=CC=CC=C4)C5=C(O2)C=CC(=C5)Br
Isomeric SMILES: CN1CCC2(CC1)N3[C@H](CC(=N3)C4=CC=CC=C4)C5=C(O2)C=CC(=C5)Br
InChI: InChI=1/C21H22BrN3O/c1-24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)
26-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/t19-/m1/s1

 
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