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2-methoxyethyl,(4R,4aR)-4-(2-bromophenyl)-2-methyl-5-oxo-4,4a,6,,7-te

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摘 要: 2-methoxyethyl,(4R,4aR)-4-(2-bromophenyl)-2-methyl-5-oxo-4,4a,6,,7-tetrahydro-1H-quinoline-3-carboxylate,Canonical SMILES: CC1=C(C(C2C(=O)CCC=C2N1)C3=CC=CC=C3Br)C(=O)OCCOC,Isomeric SMILES: CC1=C([C@@H]([C@H]2C(=O)CCC=C2N1)C3=CC=CC=C3Br)C(=O)OCCOC,In
[Synonyms]

[Structure]
 2-methoxyethyl,(4R,4aR)-4-(2-bromophenyl)-2-methyl-5-oxo-4,4a,6,,7-te

[ Properties Computed from Structure]
Molecular Weight420.29698 [g/mol]
Molecular FormulaC20H22BrNO4
XLogP2.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count13
Exact Mass419.073221
MonoIsotopic Mass419.073221
Topological Polar Surface Area64.6
Heavy Atom Count26
Formal Charge0
Complexity627
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: 2-methoxyethyl
(4R,4aR)-4-(2-bromophenyl)-2-methyl-5-oxo-4,4a,6,
7-tetrahydro-1H-quinoline-3-carboxylate
Canonical SMILES: CC1=C(C(C2C(=O)CCC=C2N1)C3=CC=CC=C3Br)C(=O)OCCOC
Isomeric SMILES: CC1=C([C@@H]([C@H]2C(=O)CCC=C2N1)C3=CC=CC=C3Br)C(=O)OCCOC
InChI: InChI=1/C20H22BrNO4/c1-12-17(20(24)26-11-10-25-2)18(13-6-3-4-7-14(13)21)
19-15(22-12)8-5-9-16(19)23/h3-4,6-8,18-19,22H,5,9-11H2,1-2H3/t18-,
19+/m0/s1

 
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