Metabolite BA 345 Br (Scopolamine Butylbromide)
- Name
- BA 345 Br (Scopolamine Butylbromide)
- Description
- Not Available
- Structure
Structure for BA 345 Br (Scopolamine Butylbromide)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 292.217
Monoisotopic: 291.083392 - Chemical Formula
- C12H22BrNO2
- InChI Key
- PQWFBJJLAMGVJL-UHFFFAOYSA-M
- InChI
- InChI=1S/C12H22NO2.BrH/c1-3-4-5-13(2)9-6-8(14)7-10(13)12-11(9)15-12;/h8-12,14H,3-7H2,1-2H3;1H/q+1;/p-1
- IUPAC Name
- 9-butyl-7-hydroxy-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
- SMILES
- [Br-].CCCC[N+]1(C)C2CC(O)CC1C1OC21
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.30547 predictedDeepCCS 1.0 (2019) [M+H]+ 149.66347 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.77106 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0331 mg/mL ALOGPS logP -2.1 ALOGPS logP -3.5 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 14.85 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.29 m3·mol-1 Chemaxon Polarizability 24.23 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon