Metabolite 5-Hydroxymethyl tolterodine
- Name
- 5-Hydroxymethyl tolterodine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 341.495
Monoisotopic: 341.235479242 - Chemical Formula
- C22H31NO2
- InChI Key
- DUXZAXCGJSBGDW-FQEVSTJZSA-N
- InChI
- InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m0/s1
- IUPAC Name
- 2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
- SMILES
- [H][C@](CCN(C(C)C)C(C)C)(C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1
- Reactions
- Tolterodine 5-Hydroxymethyl tolterodine
- 5-Hydroxymethyl tolterodine N-Dealkylated 5-hydroxymethyl tolterodine
- 5-Hydroxymethyl tolterodine 5-Carboxylic acid tolterodine
- Tolterodine 5-Hydroxymethyl tolterodine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.94331 predictedDeepCCS 1.0 (2019) [M+H]+ 196.36424 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.63623 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 29211988
- ZINC
- ZINC000013905196
- Predicted Properties
Property Value Source Water Solubility 0.0288 mg/mL ALOGPS logP 4.59 ALOGPS logP 3.43 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 9.58 Chemaxon pKa (Strongest Basic) 10.82 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 8 Chemaxon Refractivity 105.73 m3·mol-1 Chemaxon Polarizability 40.23 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