Metabolite (4RS,5S)-DM-6720

Name
(4RS,5S)-DM-6720
Description
Not Available
Structure
Thumb
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 481.472
Monoisotopic: 481.182455438
Chemical Formula
C23H26F3N3O5
InChI Key
LOIUPMWRSSZRAR-IAXKEJLGSA-N
InChI
InChI=1S/C23H26F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18,20,30H,10-14H2,1H3,(H2,27,28)/t20?,22-/m0/s1
IUPAC Name
(5S)-2-amino-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-4,5-dihydro-1,3-oxazol-4-ol
SMILES
C[[email protected]@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(N)=NC1O
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00889 mg/mLALOGPS
logP4.14ALOGPS
logP4.49ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.44ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.77 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity112.84 m3·mol-1ChemAxon
Polarizability46.79 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon