Metabolite Terbinafine dihydrodiol derivative (2)

Name
Terbinafine dihydrodiol derivative (2)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 323.4287
Monoisotopic: 323.188529049
Chemical Formula
C21H25NO2
InChI Key
OZUIZHMLRLTKOH-FNORWQNLSA-N
InChI
InChI=1S/C21H25NO2/c1-21(2,3)13-6-5-7-14-22(4)15-16-9-8-10-18-17(16)11-12-19(23)20(18)24/h5,7-12,23-24H,14-15H2,1-4H3/b7-5+
IUPAC Name
5-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)amino}methyl)naphthalene-1,2-diol
SMILES
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=C(O)C(O)=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-3219000000-06259e566c93b4436eab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-2e249a9daec46b49b8ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0knd-1945000000-ccf2837856ed1ea570bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap0-9720000000-ca36b01883d1ec02cfff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01sc-4920000000-9a2c9dd938fd8df3c64d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-7900000000-2138a8f0efed2a56c228
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.51637
predicted
DeepCCS 1.0 (2019)
[M+H]+175.87437
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.49084
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0055 mg/mLALOGPS
logP4.68ALOGPS
logP4.4Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.28Chemaxon
pKa (Strongest Basic)8.61Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area43.7 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity102.04 m3·mol-1Chemaxon
Polarizability37.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon