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ZINC03314447,,, :Molecular Weight329.39352 [g/mol]Molecular FormulaC

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摘 要:ZINC03314447,,, :Molecular Weight329.39352 [g/mol]Molecular FormulaC18H23N3O3XLogP1.1H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count4Tautomer Count4Exact Mass329.173942MonoIsotopic Mass329.173942Topological Polar Surface Area78.5Heavy Atom Count2
[Synonyms]
ZINC03314447


Properties Computed from Structure:Molecular Weight329.39352 [g/mol]Molecular FormulaC18H23N3O3XLogP1.1H-Bond Donor2H-Bond Acceptor3Rotatable Bond Count4Tautomer Count4Exact Mass329.173942MonoIsotopic Mass329.173942Topological Polar Surface Area78.5Heavy Atom Count24Formal Charge0Complexity536Isotope Atom Count0Defined Atom StereoCenter Count2Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[(2R)-butan-2-yl]-2-[(3R)-2',5'-dioxospiro[2,
4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl]acetamide
Canonical SMILES: CCC(C)NC(=O)CN1C(=O)C2(CCC3=CC=CC=C3C2)NC1=O
Isomeric SMILES: CC[C@@H](C)NC(=O)CN1C(=O)[C@]2(CCC3=CC=CC=C3C2)NC1=O
InChI: InChI=1/C18H23N3O3/c1-3-12(2)19-15(22)11-21-16(23)18(20-17(21)24)9-8-13-
6-4-5-7-14(13)10-18/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,
18-/m1/s1/f/h19-20H


Compound Info:CID: 2430207  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 5 Links

Similar Compounds: 562 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 30656487 - External ID: 1813770
   ZINC ( 1 )
SID: 2843917 - External ID: ZINC03314447

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2843917 - External ID: ZINC03314447

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2430207Molecular Weight329.39352 [g/mol]Molecular FormulaC18H23N3O3XLogP1.1H-Bond Donor2H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
ZINC03314447,,,   :Molecular Weight329.39352 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight329.39352 [g/mol]
Molecular FormulaC18H23N3O3
XLogP1.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count4
Exact Mass329.173942
MonoIsotopic Mass329.173942
Topological Polar Surface Area78.5
Heavy Atom Count24
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(2R)-butan-2-yl]-2-[(3R)-2',5'-dioxospiro[2,
4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl]acetamide
Canonical SMILES: CCC(C)NC(=O)CN1C(=O)C2(CCC3=CC=CC=C3C2)NC1=O
Isomeric SMILES: CC[C@@H](C)NC(=O)CN1C(=O)[C@]2(CCC3=CC=CC=C3C2)NC1=O
InChI: InChI=1/C18H23N3O3/c1-3-12(2)19-15(22)11-21-16(23)18(20-17(21)24)9-8-13-
6-4-5-7-14(13)10-18/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,
18-/m1/s1/f/h19-20H

 
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