Metabolite N-Desmethylterbinafine dihydrodiol derivative (2)

Name
N-Desmethylterbinafine dihydrodiol derivative (2)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 309.4021
Monoisotopic: 309.172878985
Chemical Formula
C20H23NO2
InChI Key
QNITXIUZLIXMAL-GQCTYLIASA-N
InChI
InChI=1S/C20H23NO2/c1-20(2,3)12-5-4-6-13-21-14-15-8-7-9-17-16(15)10-11-18(22)19(17)23/h4,6-11,21-23H,13-14H2,1-3H3/b6-4+
IUPAC Name
5-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl]amino}methyl)naphthalene-1,2-diol
SMILES
CC(C)(C)C#C\C=C\CNCC1=CC=CC2=C(O)C(O)=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-1930000000-843a42289f7c8c770b91
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0619000000-05dc684975adb47c13fd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-1d651add8290465ca529
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1987000000-b3feee0c33916e4f9a1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pi3-9310000000-816990e6d26b6349bd65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9810000000-8ff54cd6ea81e8f3fe89
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fs-1930000000-7cc93596123dfde1ae7c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.25197
predicted
DeepCCS 1.0 (2019)
[M+H]+172.60999
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.74641
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00446 mg/mLALOGPS
logP4.48ALOGPS
logP3.97Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.34Chemaxon
pKa (Strongest Basic)8.69Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area52.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity96.74 m3·mol-1Chemaxon
Polarizability36.47 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon