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CID 45556284

PubChem CID
45556284
Structure
CID 45556284_small.png
Molecular Formula
Status
Non-live
Molecular Weight
493.5 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45556284.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxamide

2.1.2 InChI

InChI=1S/C23H28FN3O6S/c1-31-20-8-3-17(15-21(20)32-2)16-25-22(28)26-11-9-23(10-12-26)27(13-14-33-23)34(29,30)19-6-4-18(24)5-7-19/h3-8,15H,9-14,16H2,1-2H3,(H,25,28)

2.1.3 InChIKey

MQBRPCDMTDVGDP-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)CNC(=O)N2CCC3(CC2)N(CCO3)S(=O)(=O)C4=CC=C(C=C4)F)OC

2.2 Molecular Formula

C23H28FN3O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.5 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
493.16828496 g/mol
Property Name
Monoisotopic Mass
Property Value
493.16828496 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
793
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS