Metabolite Benztropine-N-oxide
- Name
- Benztropine-N-oxide
- Description
- Not Available
- Structure
Structure for Benztropine-N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 309.409
Monoisotopic: 309.172878985 - Chemical Formula
- C20H23NO2
- InChI Key
- CPBIBOYEOCCTKM-BWTSREIZSA-N
- InChI
- InChI=1S/C20H23NO2/c22-21-17-11-12-18(21)14-19(13-17)23-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14H2/t17-,18+,19+
- IUPAC Name
- (1R,3R,5S)-3-(diphenylmethoxy)-8lambda5-azabicyclo[3.2.1]octan-8-one
- SMILES
- [H][C@]12CC[C@]([H])(C[C@@]([H])(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]- 168.61879 predictedDeepCCS 1.0 (2019) [M+H]+ 171.01437 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.55229 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000351 mg/mL ALOGPS logP 2.03 ALOGPS logP -0.41 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 19.95 Chemaxon pKa (Strongest Basic) 3.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 101 m3·mol-1 Chemaxon Polarizability 34.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon