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(4R,5S,6R)-5-(benzoyl)-6-(2,,5-dimethoxyphenyl)-4-hydroxy-4-(trifluor

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摘 要: (4R,5S,6R)-5-(benzoyl)-6-(2,,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one,Canonical SMILES: COC1=CC(=C(C=C1)OC)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3,Isomeric SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@@H]([C@](NC(=O)N2)(C(F)(F)
[Synonyms]

[Structure]
 (4R,5S,6R)-5-(benzoyl)-6-(2,,5-dimethoxyphenyl)-4-hydroxy-4-(trifluor

[ Properties Computed from Structure]
Molecular Weight424.37047 [g/mol]
Molecular FormulaC20H19F3N2O5
XLogP3.4
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count5
Tautomer Count6
Exact Mass424.124606
MonoIsotopic Mass424.124606
Topological Polar Surface Area96.9
Heavy Atom Count30
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4R,5S,6R)-5-(benzoyl)-6-(2,
5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
Canonical SMILES: COC1=CC(=C(C=C1)OC)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3
Isomeric SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@@H]([C@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=
C3
InChI: InChI=1/C20H19F3N2O5/c1-29-12-8-9-14(30-2)13(10-12)16-15(17(26)11-6-4-3-
5-7-11)19(28,20(21,22)23)25-18(27)24-16/h3-10,15-16,28H,1-2H3,(H2,24,25,
27)/t15-,16+,19-/m1/s1/f/h24-25H

 
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