Metabolite Deacetyl diltiazem N-oxide
- Name
- Deacetyl diltiazem N-oxide
- Description
- Not Available
- Structure
Structure for Deacetyl diltiazem N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 388.48
Monoisotopic: 388.146227015 - Chemical Formula
- C20H24N2O4S
- InChI Key
- PJQUQWIQULWDLH-MOPGFXCFSA-N
- InChI
- InChI=1S/C20H24N2O4S/c1-22(2,25)13-12-21-16-6-4-5-7-17(16)27-19(18(23)20(21)24)14-8-10-15(26-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/q-1/t18-,19+/m1/s1
- IUPAC Name
- (2S,3S)-5-{2-[dimethyl(oxido)amino]ethyl}-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
- SMILES
- COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CC[N](C)(C)[O-])C(=O)[C@@H]1O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.71025 predictedDeepCCS 1.0 (2019) [M+H]+ 184.10582 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.2011 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 72.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 107.26 m3·mol-1 Chemaxon Polarizability 40.03 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon