Metabolite Carboxyterbinafine

Name
Carboxyterbinafine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 321.4128
Monoisotopic: 321.172878985
Chemical Formula
C21H23NO2
InChI Key
DSPCPJFHUUUMEV-XBXARRHUSA-N
InChI
InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+
IUPAC Name
(5E)-2,2-dimethyl-7-{methyl[(naphthalen-1-yl)methyl]amino}hept-5-en-3-ynoic acid
SMILES
CN(C\C=C\C#CC(C)(C)C(O)=O)CC1=CC=CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-0921000000-ffd5b530c298cad09a04
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-4391000000-5012c32d91f7d6383e98
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-0195000000-6a1a77e79f3dcf4fefb6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-f406db6dec3699df7542
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-020u-2971000000-6ce94b85d38aec69bc7f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-48fb1aaa7bee1cae4975
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-6690000000-ba45f0a2f066f97ced97
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.30023
predicted
DeepCCS 1.0 (2019)
[M+H]+175.65822
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.23248
predicted
DeepCCS 1.0 (2019)
ChemSpider
4947262
ChEBI
186075
ZINC
ZINC000005167702
Predicted Properties
PropertyValueSource
Water Solubility0.00194 mg/mLALOGPS
logP4.57ALOGPS
logP1.99Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.96Chemaxon
pKa (Strongest Basic)8.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.54 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity99.79 m3·mol-1Chemaxon
Polarizability36.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon