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CID 25365120

PubChem CID
25365120
Structure
CID 25365120_small.png
Molecular Formula
Status
Non-live
Molecular Weight
388.9 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25365120.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3-chlorophenyl)methyl]-3-[1-[(2R)-spiro[2.3]hexane-2-carbonyl]piperidin-4-yl]propanamide

2.1.2 InChI

InChI=1S/C22H29ClN2O2/c23-18-4-1-3-17(13-18)15-24-20(26)6-5-16-7-11-25(12-8-16)21(27)19-14-22(19)9-2-10-22/h1,3-4,13,16,19H,2,5-12,14-15H2,(H,24,26)/t19-/m0/s1

2.1.3 InChIKey

GNYPNGMWBZCHEH-IBGZPJMESA-N

2.1.4 SMILES

C1CC2(C1)C[C@H]2C(=O)N3CCC(CC3)CCC(=O)NCC4=CC(=CC=C4)Cl

2.2 Molecular Formula

C22H29ClN2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
388.9 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
388.1917559 g/mol
Property Name
Monoisotopic Mass
Property Value
388.1917559 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
555
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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