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(5S)-1-(2-diethylaminoethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl),me

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摘 要: (5S)-1-(2-diethylaminoethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl),methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione,Canonical SMILES: CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)OC)C)O)C(=O)C1=O)C3=CN=CC=C3,Isomeric SMILES: CCN(CC)CCN1[C@H](C(=C(C2=CC(=C(C=C2)O
[Synonyms]

[Structure]
 (5S)-1-(2-diethylaminoethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl),me

[ Properties Computed from Structure]
Molecular Weight423.50476 [g/mol]
Molecular FormulaC24H29N3O4
XLogP2.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count3
Exact Mass423.215806
MonoIsotopic Mass423.215806
Topological Polar Surface Area83
Heavy Atom Count31
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S)-1-(2-diethylaminoethyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)
methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Canonical SMILES: CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)OC)C)O)C(=O)C1=O)C3=CN=CC=C3
Isomeric SMILES: CCN(CC)CCN1[C@H](C(=C(C2=CC(=C(C=C2)OC)C)O)C(=O)C1=O)C3=CN=CC=C3
InChI: InChI=1/C24H29N3O4/c1-5-26(6-2)12-13-27-21(18-8-7-11-25-15-18)20(23(29)
24(27)30)22(28)17-9-10-19(31-4)16(3)14-17/h7-11,14-15,21,28H,5-6,
12-13H2,1-4H3/t21-/m0/s1

 
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