Metabolite DM-6704
- Name
- DM-6704
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4EV9N84AXS
- CAS number
- Not Available
- Weight
- Average: 466.457
Monoisotopic: 466.171556402 - Chemical Formula
- C23H25F3N2O5
- InChI Key
- YWUUOWBFZQTMER-JOCHJYFZSA-N
- InChI
- InChI=1S/C23H25F3N2O5/c1-22(14-27-21(29)33-22)15-30-17-4-2-16(3-5-17)28-12-10-19(11-13-28)31-18-6-8-20(9-7-18)32-23(24,25)26/h2-9,19H,10-15H2,1H3,(H,27,29)/t22-/m1/s1
- IUPAC Name
- (5R)-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-2-one
- SMILES
- C[C@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)CNC(=O)O1
- Reactions
- Delamanid DM-6705
- DM-6705 (4RS,5S)-DM-6720
- (4RS,5S)-DM-6720 (S)-DM-6718
- DM-6705 DM-6704
- DM-6704 (4R,5S)-DM-6721
- (4R,5S)-DM-6721 (S)-DM-6717
- DM-6704 (4S,5S)-DM-6722
- (4S,5S)-DM-6722 (S)-DM-6717
- DM-6704 (4R,5S)-DM-6721
- DM-6705 DM-6706
- DM-6705 (4RS,5S)-DM-6720
- Delamanid DM-6705
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.31783 predictedDeepCCS 1.0 (2019) [M+H]+ 200.67583 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.55145 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00608 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.82 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 12.71 Chemaxon pKa (Strongest Basic) 5.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.26 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 109.36 m3·mol-1 Chemaxon Polarizability 45.37 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon