Metabolite 5-Hydroxymethyl tolterodine

Name
5-Hydroxymethyl tolterodine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 341.495
Monoisotopic: 341.235479242
Chemical Formula
C22H31NO2
InChI Key
DUXZAXCGJSBGDW-FQEVSTJZSA-N
InChI
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m0/s1
IUPAC Name
2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
SMILES
[H][C@](CCN(C(C)C)C(C)C)(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/MSsplash10-0006-0439000000-ca2e643688eb427c5df5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-a9d5090ece94392147d8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4965000000-20f07f9f3e581a550556
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-107l-5975000000-488cf3bf3d682091fd94
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-4893000000-fa0867a0d4cf84593d17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-4910000000-cfeaf5f2e43cde7cf324
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.94331
predicted
DeepCCS 1.0 (2019)
[M+H]+196.36424
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.63623
predicted
DeepCCS 1.0 (2019)
ChemSpider
29211988
ZINC
ZINC000013905196
Predicted Properties
PropertyValueSource
Water Solubility0.0288 mg/mLALOGPS
logP4.59ALOGPS
logP3.43Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.58Chemaxon
pKa (Strongest Basic)10.82Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area43.7 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity105.73 m3·mol-1Chemaxon
Polarizability40.23 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon