Metabolite 4'-hydroxybenztropine-N-oxide
- Name
- 4'-hydroxybenztropine-N-oxide
- Description
- Not Available
- Structure
Structure for 4'-hydroxybenztropine-N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 325.408
Monoisotopic: 325.167793605 - Chemical Formula
- C20H23NO3
- InChI Key
- DJLKDTAADIMALW-RUYXUALKSA-N
- InChI
- InChI=1S/C20H23NO3/c22-20(13-17-11-12-18(14-20)21(17)23)24-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,21-22H,11-14H2/t17-,18+,20+
- IUPAC Name
- (1R,3R,5S)-3-(diphenylmethoxy)-3-hydroxy-8lambda5-azabicyclo[3.2.1]octan-8-one
- SMILES
- [H][C@]12CC[C@]([H])(C[C@@](O)(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.14589 predictedDeepCCS 1.0 (2019) [M+H]+ 174.54146 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.20262 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0137 mg/mL ALOGPS logP 1.72 ALOGPS logP 0.068 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) 3.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 101.64 m3·mol-1 Chemaxon Polarizability 34.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon