Metabolite N-Dealkylated 5-hydroxymethyl tolterodine
- Name
- N-Dealkylated 5-hydroxymethyl tolterodine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 23N5W2H7L4
- CAS number
- Not Available
- Weight
- Average: 299.4073
Monoisotopic: 299.188529049 - Chemical Formula
- C19H25NO2
- InChI Key
- CCZYBOXFQXWQIF-QGZVFWFLSA-N
- InChI
- InChI=1S/C19H25NO2/c1-14(2)20-11-10-17(16-6-4-3-5-7-16)18-12-15(13-21)8-9-19(18)22/h3-9,12,14,17,20-22H,10-11,13H2,1-2H3/t17-/m1/s1
- IUPAC Name
- 4-(hydroxymethyl)-2-[(1R)-1-phenyl-3-[(propan-2-yl)amino]propyl]phenol
- SMILES
- CC(C)NCC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1
- Reactions
- Tolterodine N-Dealkylated tolterodine
- N-Dealkylated tolterodine N-Dealkylated 5-hydroxymethyl tolterodine
- Tolterodine 5-Hydroxymethyl tolterodine
- 5-Hydroxymethyl tolterodine N-Dealkylated 5-hydroxymethyl tolterodine
- 5-Hydroxymethyl tolterodine 5-Carboxylic acid tolterodine
- Tolterodine N-Dealkylated tolterodine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.15047 predictedDeepCCS 1.0 (2019) [M+H]+ 184.50876 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.6019 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8141676
- Predicted Properties
Property Value Source Water Solubility 0.0107 mg/mL ALOGPS logP 2.97 ALOGPS logP 2.5 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 9.59 Chemaxon pKa (Strongest Basic) 10.54 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 7 Chemaxon Refractivity 91.27 m3·mol-1 Chemaxon Polarizability 34.86 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