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diethyl,(4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-

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摘 要: diethyl,(4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,,8-tetrahydro-1H-quinoline-3,6-dicarboxylate,Canonical SMILES: CCOC(=O)C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCC)C3=CC=CC=C3C)C4=CC=CC=C4OC,Isomeric SMILES: CCOC(=O)[C@H]1[C@@H
[Synonyms]

[Structure]
 diethyl,(4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-

[ Properties Computed from Structure]
Molecular Weight503.58612 [g/mol]
Molecular FormulaC30H33NO6
XLogP3.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count21
Exact Mass503.230788
MonoIsotopic Mass503.230788
Topological Polar Surface Area90.9
Heavy Atom Count37
Formal Charge0
Complexity952
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: diethyl
(4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,
8-tetrahydro-1H-quinoline-3,6-dicarboxylate
Canonical SMILES: CCOC(=O)C1C(CC2=C(C1=O)C(C(=C(N2)C)C(=O)OCC)C3=CC=CC=C3C)C4=CC=CC=C4OC
Isomeric SMILES: CCOC(=O)[C@H]1[C@@H](CC2=C(C1=O)[C@@H](C(=C(N2)C)C(=O)OCC)C3=CC=CC=C3C)
C4=CC=CC=C4OC
InChI: InChI=1/C30H33NO6/c1-6-36-29(33)24-18(4)31-22-16-21(20-14-10-11-15-23
(20)35-5)26(30(34)37-7-2)28(32)27(22)25(24)19-13-9-8-12-17(19)3/h8-15,
21,25-26,31H,6-7,16H2,1-5H3/t21-,25+,26-/m0/s1

 
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