Metabolite AD12 (Scopolamine Butylbromide)

Name
AD12 (Scopolamine Butylbromide)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.217
Monoisotopic: 291.083392
Chemical Formula
C12H22BrNO2
InChI Key
AZWYPUVZZMRZQH-UHFFFAOYSA-M
InChI
InChI=1S/C12H22NO2.BrH/c1-3-4-5-13(2)9-6-8-7-10(13)12(15-8)11(9)14;/h8-12,14H,3-7H2,1-2H3;1H/q+1;/p-1
IUPAC Name
6-butyl-4-hydroxy-6-methyl-2-oxa-6-azatricyclo[3.3.1.0^{3,7}]nonan-6-ium bromide
SMILES
[Br-].CCCC[N+]1(C)C2CC3CC1C(O)C2O3
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.67244
predicted
DeepCCS 1.0 (2019)
[M+H]+152.03044
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.30289
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0325 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.5Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)12.14Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.46 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.29 m3·mol-1Chemaxon
Polarizability24.13 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon