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  • ethyl,(4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight431.4804 [g/mol]
    Molecular FormulaC26H25NO5
    XLogP3.4
    H-Bond Donor1
    H-Bond Acceptor6
    Rotatable Bond Count5
    Tautomer Count13
    Exact Mass431.173273
    MonoIsotopic Mass431.173273
    Topological Polar Surface Area73.9
    Heavy Atom Count32
    Formal Charge0
    Complexity824
    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: ethyl
    (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,
    8-tetrahydro-1H-quinoline-3-carboxylate
    Canonical SMILES: CCOC(=O)C1=C(NC2=C(C1C3=CC4=C(C=C3)OCO4)C(=O)CC(C2)C5=CC=CC=C5)C
    Isomeric SMILES: CCOC(=O)C1=C(NC2=C([C@@H]1C3=CC4=C(C=C3)OCO4)C(=O)C[C@@H](C2)C5=CC=CC=
    C5)C
    InChI: InChI=1/C26H25NO5/c1-3-30-26(29)23-15(2)27-19-11-18(16-7-5-4-6-8-16)12-
    20(28)25(19)24(23)17-9-10-21-22(13-17)32-14-31-21/h4-10,13,18,24,27H,3,
    11-12,14H2,1-2H3/t18-,24-/m1/s1

    ChemDrug版权识别码:530280043647576
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