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(3S)-1-(3,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,

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摘 要: (3S)-1-(3,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,,5-dione,Canonical SMILES: COC1=CC(=CC(=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=CC=C4)OC,Isomeric SMILES: COC1=CC(=CC(=C1)N2C(=O)C[C@@H](C2=O)N3CCN(CC3)C4=CC=CC=C4)OC,InChI: InChI=1/C22H
[Synonyms]

[Structure]
 (3S)-1-(3,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,

[ Properties Computed from Structure]
Molecular Weight395.4516 [g/mol]
Molecular FormulaC22H25N3O4
XLogP2.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count4
Exact Mass395.184506
MonoIsotopic Mass395.184506
Topological Polar Surface Area62.3
Heavy Atom Count29
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3S)-1-(3,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,
5-dione
Canonical SMILES: COC1=CC(=CC(=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=CC=C4)OC
Isomeric SMILES: COC1=CC(=CC(=C1)N2C(=O)C[C@@H](C2=O)N3CCN(CC3)C4=CC=CC=C4)OC
InChI: InChI=1/C22H25N3O4/c1-28-18-12-17(13-19(14-18)29-2)25-21(26)15-20(22(25)
27)24-10-8-23(9-11-24)16-6-4-3-5-7-16/h3-7,12-14,20H,8-11,15H2,
1-2H3/t20-/m0/s1

 
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