Metabolite N-isopropylnortropium bromide

Name
N-isopropylnortropium bromide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
7RNB9U6DDV
CAS number
Not Available
Weight
Average: 302.437
Monoisotopic: 302.211455566
Chemical Formula
C19H28NO2
InChI Key
PCCFHDBOHJFROM-GKUGNITKSA-N
InChI
InChI=1S/C19H28NO2/c1-14(2)20(3)16-9-10-17(20)13-18(12-16)22-19(21)11-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t16-,17+,18+,20?
IUPAC Name
(1R,3R,5S)-8-methyl-3-[(2-phenylacetyl)oxy]-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium
SMILES
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)CC1=CC=CC=C1)[N+]2(C)C(C)C
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.67699
predicted
DeepCCS 1.0 (2019)
[M+H]+182.07256
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.98508
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.72e-05 mg/mLALOGPS
logP1.75ALOGPS
logP-1.1Chemaxon
logS-7.1ALOGPS
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity99.55 m3·mol-1Chemaxon
Polarizability34.91 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon