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N-[4-[(3S)-3-(2-morpholin-4-ylethylamino)-2,,5-dioxopyrrolidin-1-yl]p

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摘 要: N-[4-[(3S)-3-(2-morpholin-4-ylethylamino)-2,,5-dioxopyrrolidin-1-yl]phenyl]acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)CC(C2=O)NCCN3CCOCC3,Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)NCCN3CCOCC3,InChI: InChI=1/C18H24N4O4/c1-1
[Synonyms]

[Structure]
 N-[4-[(3S)-3-(2-morpholin-4-ylethylamino)-2,,5-dioxopyrrolidin-1-yl]p

[ Properties Computed from Structure]
Molecular Weight360.40756 [g/mol]
Molecular FormulaC18H24N4O4
XLogP-0.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count8
Exact Mass360.179755
MonoIsotopic Mass360.179755
Topological Polar Surface Area91
Heavy Atom Count26
Formal Charge0
Complexity527
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)-3-(2-morpholin-4-ylethylamino)-2,
5-dioxopyrrolidin-1-yl]phenyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)CC(C2=O)NCCN3CCOCC3
Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)NCCN3CCOCC3
InChI: InChI=1/C18H24N4O4/c1-13(23)20-14-2-4-15(5-3-14)22-17(24)12-16(18(22)25)
19-6-7-21-8-10-26-11-9-21/h2-5,16,19H,6-12H2,1H3,(H,20,
23)/t16-/m0/s1/f/h20H

 
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