Metabolite 5-Carboxylic acid tolterodine
- Name
- 5-Carboxylic acid tolterodine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- X36M6M5D8A
- CAS number
- Not Available
- Weight
- Average: 355.4706
Monoisotopic: 355.214743799 - Chemical Formula
- C22H29NO3
- InChI Key
- NKTNTJFTBRPQIZ-LJQANCHMSA-N
- InChI
- InChI=1S/C22H29NO3/c1-15(2)23(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(22(25)26)10-11-21(20)24/h5-11,14-16,19,24H,12-13H2,1-4H3,(H,25,26)/t19-/m1/s1
- IUPAC Name
- 3-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoic acid
- SMILES
- CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(=C1)C(O)=O)C(C)C
- 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]- 187.73866 predictedDeepCCS 1.0 (2019) [M+H]+ 190.09665 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.01674 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52084026
- ZINC
- ZINC000022054148
- Predicted Properties
Property Value Source Water Solubility 0.0261 mg/mL ALOGPS logP 4.47 ALOGPS logP 2.24 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 4.32 Chemaxon pKa (Strongest Basic) 10.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.77 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 106.17 m3·mol-1 Chemaxon Polarizability 40.31 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