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
- Terbinafine Hydroxyterbinafine
- Hydroxyterbinafine Carboxyterbinafine
- Hydroxyterbinafine N-Desmethylhydroxyterbinafine
- Terbinafine Hydroxyterbinafine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.30023 predictedDeepCCS 1.0 (2019) [M+H]+ 175.65822 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.23248 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 4947262
- ChEBI
- 186075
- ZINC
- ZINC000005167702
- Predicted Properties
Property Value Source Water Solubility 0.00194 mg/mL ALOGPS logP 4.57 ALOGPS logP 1.99 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.96 Chemaxon pKa (Strongest Basic) 8.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 40.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 99.79 m3·mol-1 Chemaxon Polarizability 36.74 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon