Metabolite N-Dealkylated 5-hydroxymethyl tolterodine

Name
N-Dealkylated 5-hydroxymethyl tolterodine
Description
Not Available
Structure
Synonyms
Not Available
UNII
23N5W2H7L4
CAS number
Not Available
Weight
Average: 299.4073
Monoisotopic: 299.188529049
Chemical Formula
C19H25NO2
InChI Key
CCZYBOXFQXWQIF-QGZVFWFLSA-N
InChI
InChI=1S/C19H25NO2/c1-14(2)20-11-10-17(16-6-4-3-5-7-16)18-12-15(13-21)8-9-19(18)22/h3-9,12,14,17,20-22H,10-11,13H2,1-2H3/t17-/m1/s1
IUPAC Name
4-(hydroxymethyl)-2-[(1R)-1-phenyl-3-[(propan-2-yl)amino]propyl]phenol
SMILES
CC(C)NCC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-4449000000-7748b7871e0c5bb080ca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-cb94ba9c5cbcb9597828
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-2692000000-f1acef8d39c5d5e2f8db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0avm-3890000000-686616e8dad1cf8bd484
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbc-2940000000-7e6238b3cb2fa4e28e34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-6931000000-23bc9a8261a30fa862b5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.15047
predicted
DeepCCS 1.0 (2019)
[M+H]+184.50876
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.6019
predicted
DeepCCS 1.0 (2019)
ChemSpider
8141676
Predicted Properties
PropertyValueSource
Water Solubility0.0107 mg/mLALOGPS
logP2.97ALOGPS
logP2.5Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.59Chemaxon
pKa (Strongest Basic)10.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area52.49 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity91.27 m3·mol-1Chemaxon
Polarizability34.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon