Metabolite N-isopropylnortropine-ester methobromide
- Name
- N-isopropylnortropine-ester methobromide
- Description
- Not Available
- Structure
Structure for N-isopropylnortropine-ester methobromide
- Synonyms
- Not Available
- UNII
- 48ELV442R7
- CAS number
- Not Available
- Weight
- Average: 184.302
Monoisotopic: 184.169590753 - Chemical Formula
- C11H22NO
- InChI Key
- XSZIVSVHZCXNSB-QTSNWZHOSA-N
- InChI
- InChI=1S/C11H22NO/c1-8(2)12(3)9-4-5-10(12)7-11(13)6-9/h8-11,13H,4-7H2,1-3H3/q+1/t9-,10+,11+,12?
- IUPAC Name
- (1R,3R,5S)-3-hydroxy-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium
- SMILES
- [H][C@]12CC[C@]([H])(C[C@H](O)C1)[N+]2(C)C(C)C
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.43697 predictedDeepCCS 1.0 (2019) [M+H]+ 146.83253 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.72142 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0272 mg/mL ALOGPS logP -1.5 ALOGPS logP -3.4 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 14.86 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 65.67 m3·mol-1 Chemaxon Polarizability 21.81 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon