Metabolite N-Desmethylterbinafine dihydrodiol derivative (1)

Name
N-Desmethylterbinafine dihydrodiol derivative (1)
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
PQMBQNSIJJFKTL-XBXARRHUSA-N
InChI
InChI=1S/C20H23NO2/c1-20(2,3)11-7-4-8-12-21-14-15-13-18(22)19(23)17-10-6-5-9-16(15)17/h4-6,8-10,13,21-23H,12,14H2,1-3H3/b8-4+
IUPAC Name
4-({[(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(O)=C(O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fr-1930000000-5386dec1893742293819
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0309000000-4e67ca91de492de440e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-7f3bf4d6da8f8ee7f47c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9810000000-12f48be126a33aae34bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0946000000-5d24b1d5102e3961a0bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-e3cc071a9239fad1dd51
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-1930000000-feec263afe709f3c8c53
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.62743
predicted
DeepCCS 1.0 (2019)
[M+H]+174.98543
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.14986
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00465 mg/mLALOGPS
logP4.48ALOGPS
logP4.08Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.15Chemaxon
pKa (Strongest Basic)8.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area52.49 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity96.74 m3·mol-1Chemaxon
Polarizability36.53 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon