Metabolite Deacetyl O-desmethyl diltiazem
- Name
- Deacetyl O-desmethyl diltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JWM585056U
- CAS number
- Not Available
- Weight
- Average: 358.46
Monoisotopic: 358.13511375 - Chemical Formula
- C19H22N2O3S
- InChI Key
- QYKYTLTVPBXRNC-MSOLQXFVSA-N
- InChI
- InChI=1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1
- IUPAC Name
- (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
- SMILES
- CN(C)CCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(O)C=C1)C=CC=C2
- Reactions
- Diltiazem Deacetyl diltiazem
- Deacetyl diltiazem Deacetyl diltiazem N-oxide
- Deacetyl diltiazem Deacetyl O-desmethyl diltiazem
- Diltiazem Deacetyl diltiazem
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.59277 predictedDeepCCS 1.0 (2019) [M+H]+ 184.95079 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.60674 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 186001
- Predicted Properties
Property Value Source logP 1.96 Chemaxon pKa (Strongest Acidic) 9.51 Chemaxon pKa (Strongest Basic) 8.15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.01 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 100.73 m3·mol-1 Chemaxon Polarizability 37.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon