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N-[4-[(3S)-2,,5-dioxo-3-[4-(phenylmethyl)piperazin-1-yl]pyrrolidin-1-

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摘 要: N-[4-[(3S)-2,,5-dioxo-3-[4-(phenylmethyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl],acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)CC4=CC=CC=C4,Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)N3CCN(CC3)CC4=CC=CC=C4,InC
[Synonyms]

[Structure]
 N-[4-[(3S)-2,,5-dioxo-3-[4-(phenylmethyl)piperazin-1-yl]pyrrolidin-1-

[ Properties Computed from Structure]
Molecular Weight406.47754 [g/mol]
Molecular FormulaC23H26N4O3
XLogP1.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count8
Exact Mass406.200491
MonoIsotopic Mass406.200491
Topological Polar Surface Area73
Heavy Atom Count30
Formal Charge0
Complexity632
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: N-[4-[(3S)-2,
5-dioxo-3-[4-(phenylmethyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]
acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)CC4=CC=CC=C4
Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)N3CCN(CC3)CC4=CC=CC=C4
InChI: InChI=1/C23H26N4O3/c1-17(28)24-19-7-9-20(10-8-19)27-22(29)15-21(23(27)
30)26-13-11-25(12-14-26)16-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3,(H,24,
28)/t21-/m0/s1/f/h24H

 
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