Metabolite N-Dealkylated tolterodine
- Name
- N-Dealkylated tolterodine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 283.415
Monoisotopic: 283.193614429 - Chemical Formula
- C19H25NO
- InChI Key
- CPLYUIYTJCFQJD-KRWDZBQOSA-N
- InChI
- InChI=1S/C19H25NO/c1-14(2)20-12-11-17(16-7-5-4-6-8-16)18-13-15(3)9-10-19(18)21/h4-10,13-14,17,20-21H,11-12H2,1-3H3/t17-/m0/s1
- IUPAC Name
- 4-methyl-2-[(1S)-1-phenyl-3-[(propan-2-yl)amino]propyl]phenol
- SMILES
- [H][C@](CCNC(C)C)(C1=CC=CC=C1)C1=C(O)C=CC(C)=C1
- Reactions
- Tolterodine N-Dealkylated tolterodine
- N-Dealkylated tolterodine N-Dealkylated 5-hydroxymethyl tolterodine
- Tolterodine N-Dealkylated tolterodine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.48842 predictedDeepCCS 1.0 (2019) [M+H]+ 175.84642 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.62398 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000077287148
- Predicted Properties
Property Value Source Water Solubility 0.00535 mg/mL ALOGPS logP 3.89 ALOGPS logP 4.05 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 10.85 Chemaxon pKa (Strongest Basic) 10.16 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 89.5 m3·mol-1 Chemaxon Polarizability 33.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon