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ZINC00643362 (3R)-1-acenaphthen-5-yl-N-(2-bromophenyl)-5-oxopyrrolidin

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摘 要:ZINC00643362 (3R)-1-acenaphthen-5-yl-N-(2-bromophenyl)-5-oxopyrrolidine-3-carboxamide,Canonical SMILES: C1CC2=CC=CC3=C(C=CC1=C23)N4CC(CC4=O)C(=O)NC5=CC=CC=C5Br,Isomeric SMILES: C1CC2=CC=CC3=C(C=CC1=C23)N4C[C@@H](CC4=O)C(=O)NC5=CC=CC=C5Br,InChI: InChI
[Synonyms]
ZINC00643362
[Structure]
ZINC00643362 (3R)-1-acenaphthen-5-yl-N-(2-bromophenyl)-5-oxopyrrolidin

[ Properties Computed from Structure]
Molecular Weight435.31316 [g/mol]
Molecular FormulaC23H19BrN2O2
XLogP4.2
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count4
Exact Mass434.06299
MonoIsotopic Mass434.06299
Topological Polar Surface Area49.4
Heavy Atom Count28
Formal Charge0
Complexity626
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: (3R)-1-acenaphthen-5-yl-N-(2-bromophenyl)-5-oxopyrrolidine-3-carboxamide
Canonical SMILES: C1CC2=CC=CC3=C(C=CC1=C23)N4CC(CC4=O)C(=O)NC5=CC=CC=C5Br
Isomeric SMILES: C1CC2=CC=CC3=C(C=CC1=C23)N4C[C@@H](CC4=O)C(=O)NC5=CC=CC=C5Br
InChI: InChI=1/C23H19BrN2O2/c24-18-6-1-2-7-19(18)25-23(28)16-12-21(27)26(13-16)
20-11-10-15-9-8-14-4-3-5-17(20)22(14)15/h1-7,10-11,16H,8-9,12-13H2,(H,
25,28)/t16-/m1/s1/f/h25H

 
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