Metabolite N-desmethylbenztropine
- Name
- N-desmethylbenztropine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 293.41
Monoisotopic: 293.177964365 - Chemical Formula
- C20H23NO
- InChI Key
- COZMFOURMKXNSW-BWTSREIZSA-N
- InChI
- InChI=1S/C20H23NO/c1-3-7-15(8-4-1)20(16-9-5-2-6-10-16)22-19-13-17-11-12-18(14-19)21-17/h1-10,17-21H,11-14H2/t17-,18+,19+
- IUPAC Name
- (1R,3R,5S)-3-(diphenylmethoxy)-8-azabicyclo[3.2.1]octane
- SMILES
- [H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2
- Reactions
- Benzatropine N-desmethylbenztropine
- N-desmethylbenztropine N-desmethyl-4'-hydroxy benztropine
- Benzatropine N-desmethylbenztropine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.09962 predictedDeepCCS 1.0 (2019) [M+H]+ 170.4952 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.91525 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000865 mg/mL ALOGPS logP 4.05 ALOGPS logP 3.8 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 11.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 21.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.95 m3·mol-1 Chemaxon Polarizability 33.25 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon