Metabolite (4S,5S)-DM-6722

Name
(4S,5S)-DM-6722
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 482.456
Monoisotopic: 482.166471022
Chemical Formula
C23H25F3N2O6
InChI Key
KLVSNMXKCKZXKU-IRLDBZIGSA-N
InChI
InChI=1S/C23H25F3N2O6/c1-22(20(29)27-21(30)34-22)14-31-16-4-2-15(3-5-16)28-12-10-18(11-13-28)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18,20,29H,10-14H2,1H3,(H,27,30)/t20-,22+/m1/s1
IUPAC Name
(4R,5S)-4-hydroxy-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-2-one
SMILES
[H][C@]1(O)NC(=O)O[C@@]1(C)COC1=CC=C(C=C1)N1CCC(CC1)OC1=CC=C(OC(F)(F)F)C=C1
Reactions
External Links
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0167 mg/mLALOGPS
logP3.99ALOGPS
logP4.45ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.37ChemAxon
pKa (Strongest Basic)5.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.49 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity110.39 m3·mol-1ChemAxon
Polarizability46.21 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon