Metabolite BA 790 Br (Scopolamine Butylbromide)
- Name
- BA 790 Br (Scopolamine Butylbromide)
- Description
- Not Available
- Structure
Structure for BA 790 Br (Scopolamine Butylbromide)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 436.39
Monoisotopic: 435.140907 - Chemical Formula
- C22H30BrNO3
- InChI Key
- DOHLYGNOZDDVGJ-UHFFFAOYSA-M
- InChI
- InChI=1S/C22H30NO3.BrH/c1-4-5-11-23(3)18-13-17(14-19(23)21-20(18)26-21)25-22(24)15(2)12-16-9-7-6-8-10-16;/h6-10,17-21H,2,4-5,11-14H2,1,3H3;1H/q+1;/p-1
- IUPAC Name
- 7-[(2-benzylprop-2-enoyl)oxy]-9-butyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
- SMILES
- [Br-].CCCC[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(=C)CC1=CC=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.38136 predictedDeepCCS 1.0 (2019) [M+H]+ 188.73936 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.8697 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000146 mg/mL ALOGPS logP 0.3 ALOGPS logP -0.076 Chemaxon logS -6.5 ALOGPS pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.83 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 112.14 m3·mol-1 Chemaxon Polarizability 39.85 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 Yes Chemaxon