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(1S,3R,3aR,,6aS)-3-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-1-(2-

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摘 要: (1S,3R,3aR,,6aS)-3-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-1-(2-methylpropyl)-,4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid,Canonical SMILES: CC(C)CC1(C2C(C(N1)C3=C(C=CC(=C3)Br)O)C(=O)N(C2=O)C4=CC(=CC=C4)Cl)C(=O)O,Isome
[Synonyms]

[Structure]
 (1S,3R,3aR,,6aS)-3-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-1-(2-

[ Properties Computed from Structure]
Molecular Weight521.78818 [g/mol]
Molecular FormulaC23H22BrClN2O5
XLogP1.6
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count12
Exact Mass520.040062
MonoIsotopic Mass520.040062
Topological Polar Surface Area107
Heavy Atom Count32
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (1S,3R,3aR,
6aS)-3-(5-bromo-2-hydroxyphenyl)-5-(3-chlorophenyl)-1-(2-methylpropyl)-
4,6-dioxo-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
Canonical SMILES: CC(C)CC1(C2C(C(N1)C3=C(C=CC(=C3)Br)O)C(=O)N(C2=O)C4=CC(=CC=C4)Cl)C(=O)O
Isomeric SMILES: CC(C)C[C@]1([C@@H]2[C@H]([C@@H](N1)C3=C(C=CC(=C3)Br)O)C(=O)N(C2=O)C4=CC
(=CC=C4)Cl)C(=O)O
InChI: InChI=1/C23H22BrClN2O5/c1-11(2)10-23(22(31)32)18-17(19(26-23)15-8-12(24)
6-7-16(15)28)20(29)27(21(18)30)14-5-3-4-13(25)9-14/h3-9,11,17-19,26,28H,
10H2,1-2H3,(H,31,32)/t17-,18-,19+,23+/m1/s1/f/h31H

 
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