Metabolite Terbinafine dihydrodiol derivative (1)
- Name
- Terbinafine dihydrodiol derivative (1)
- 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
- BSCJZDRHKPMNFX-WEVVVXLNSA-N
- InChI
- InChI=1S/C21H25NO2/c1-21(2,3)12-8-5-9-13-22(4)15-16-14-19(23)20(24)18-11-7-6-10-17(16)18/h5-7,9-11,14,23-24H,13,15H2,1-4H3/b9-5+
- IUPAC Name
- 4-({[(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(O)=C(O)C2=CC=CC=C12
- Reactions
- Terbinafine Terbinafine dihydrodiol derivative (1)
- Terbinafine dihydrodiol derivative (1) N-Desmethylterbinafine dihydrodiol derivative (1)
- Terbinafine Terbinafine dihydrodiol derivative (1)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.58879 predictedDeepCCS 1.0 (2019) [M+H]+ 177.94678 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.74413 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0057 mg/mL ALOGPS logP 4.6 ALOGPS logP 4.52 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.06 Chemaxon pKa (Strongest Basic) 8.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 43.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.04 m3·mol-1 Chemaxon Polarizability 37.77 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