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CID 42393639

PubChem CID
42393639
Structure
CID 42393639_small.png
Molecular Formula
Status
Non-live
Molecular Weight
363.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42393639.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylbutyl)-7-aza-2-azoniaspiro[4.5]decan-6-one

2.1.2 InChI

InChI=1S/C21H31FN2O2/c1-16(2)7-11-23-12-9-21(15-23)8-4-10-24(20(21)25)14-17-13-18(26-3)5-6-19(17)22/h5-6,13,16H,4,7-12,14-15H2,1-3H3/p+1/t21-/m0/s1

2.1.3 InChIKey

DUESPEBGOZATQN-NRFANRHFSA-O

2.1.4 SMILES

CC(C)CC[NH+]1CC[C@]2(C1)CCCN(C2=O)CC3=C(C=CC(=C3)OC)F

2.2 Molecular Formula

C21H32FN2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
363.24478143 g/mol
Property Name
Monoisotopic Mass
Property Value
363.24478143 g/mol
Property Name
Topological Polar Surface Area
Property Value
34 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
487
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