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CID 44770112

PubChem CID
44770112
Structure
CID 44770112_small.png
Molecular Formula
Status
Non-live
Molecular Weight
372.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770112.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1'-(2-hydroxy-2-methylpropanoyl)-7-pyrrolidin-1-ylspiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C21H28N2O4/c1-20(2,26)19(25)23-11-7-21(8-12-23)14-17(24)16-6-5-15(13-18(16)27-21)22-9-3-4-10-22/h5-6,13,26H,3-4,7-12,14H2,1-2H3

2.1.3 InChIKey

ZACCXRNJYOSQHY-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C=C(C=C3)N4CCCC4)O

2.2 Molecular Formula

C21H28N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
372.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
372.20490738 g/mol
Property Name
Monoisotopic Mass
Property Value
372.20490738 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
591
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