CID 42393639
PubChem CID
42393639
Structure
Molecular Formula
Status
Non-live
Molecular Weight
363.5 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
(5S)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylbutyl)-7-aza-2-azoniaspiro[4.5]decan-6-one
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
DUESPEBGOZATQN-NRFANRHFSA-O
CC(C)CC[NH+]1CC[C@]2(C1)CCCN(C2=O)CC3=C(C=CC(=C3)OC)F
C21H32FN2O2+
Property Name
Property Value
Reference
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
Old substance
CONTENTS