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
- Terbinafine N-Desmethylterbinafine
- N-Desmethylterbinafine N-Desmethylhydroxyterbinafine
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (1)
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (2)
- Terbinafine Terbinafine dihydrodiol derivative (2)
- Terbinafine dihydrodiol derivative (2) N-Desmethylterbinafine dihydrodiol derivative (2)
- Terbinafine N-Desmethylterbinafine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.25197 predictedDeepCCS 1.0 (2019) [M+H]+ 172.60999 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.74641 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00446 mg/mL ALOGPS logP 4.48 ALOGPS logP 3.97 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.34 Chemaxon pKa (Strongest Basic) 8.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 52.49 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 96.74 m3·mol-1 Chemaxon Polarizability 36.47 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