Metabolite (4RS,5S)-DM-6720
- Name
- (4RS,5S)-DM-6720
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- J41GGO4PRS
- 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[C@@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(N)=NC1O
- Reactions
- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00889 mg/mL ALOGPS logP 4.14 ALOGPS logP 4.49 ChemAxon logS -4.7 ALOGPS pKa (Strongest Acidic) 11.44 ChemAxon pKa (Strongest Basic) 5.54 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 8 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 98.77 Å2 ChemAxon Rotatable Bond Count 8 ChemAxon Refractivity 112.84 m3·mol-1 ChemAxon Polarizability 46.79 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon