Metabolite N-isopropylnortropium methobromide

Name
N-isopropylnortropium methobromide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 314.448
Monoisotopic: 314.211455566
Chemical Formula
C20H28NO2
InChI Key
APBFGXKTZSOWLK-JRJNBHHRSA-N
InChI
InChI=1S/C20H28NO2/c1-14(2)21(4)17-10-11-18(21)13-19(12-17)23-20(22)15(3)16-8-6-5-7-9-16/h5-9,14,17-19H,3,10-13H2,1-2,4H3/q+1/t17-,18+,19+,21?
IUPAC Name
(1R,3R,5S)-8-methyl-3-[(2-phenylprop-2-enoyl)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)C(=C)C1=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]-183.86626
predicted
DeepCCS 1.0 (2019)
[M+H]+186.2618
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.17448
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000119 mg/mLALOGPS
logP2.01ALOGPS
logP-0.26Chemaxon
logS-6.5ALOGPS
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity103.93 m3·mol-1Chemaxon
Polarizability35.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon