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(4S,,5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl

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摘 要: (4S,,5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl),pyrrolidine-2,3-dione,Canonical SMILES: CC1=[NH+]C(=CC=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F,Isomeric SMILES: CC1=[NH+]C(=CC=C1)N2[C@@H]([C@H](C(=O)C2=O)C(=O)C3=CC=C
[Synonyms]

[Structure]
 (4S,,5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl

[ Properties Computed from Structure]
Molecular Weight389.399023 [g/mol]
Molecular FormulaC23H18FN2O3+
XLogP4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass389.130146
MonoIsotopic Mass389.130146
Topological Polar Surface Area68.6
Heavy Atom Count29
Formal Charge1
Complexity640
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: (4S,
5S)-4-(benzoyl)-5-(4-fluorophenyl)-1-(6-methylpyridin-1-ium-2-yl)
pyrrolidine-2,3-dione
Canonical SMILES: CC1=[NH+]C(=CC=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
Isomeric SMILES: CC1=[NH+]C(=CC=C1)N2[C@@H]([C@H](C(=O)C2=O)C(=O)C3=CC=CC=C3)C4=CC=C(C=
C4)F
InChI: InChI=1/C23H17FN2O3/c1-14-6-5-9-18(25-14)26-20(15-10-12-17(24)13-11-15)
19(22(28)23(26)29)21(27)16-7-3-2-4-8-16/h2-13,19-20H,1H3/p+1/t19-,
20+/m0/s1/fC23H18FN2O3/h25H/q+1

 
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