Metabolite Deacetyl diltiazem
- Name
- Deacetyl diltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 372.481
Monoisotopic: 372.150763334 - Chemical Formula
- C20H24N2O3S
- InChI Key
- NZHUXMZTSSZXSB-MOPGFXCFSA-N
- InChI
- InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
- IUPAC Name
- (2S,3S)-5-[2-(dimethylamino)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(CCN(C)C)C(=O)[C@@H]1O
- 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]- 194.3238875 predictedDarkChem Lite v0.1.0 [M-H]- 179.7469 predictedDeepCCS 1.0 (2019) [M+H]+ 194.8549875 predictedDarkChem Lite v0.1.0 [M+H]+ 182.10841 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.7122875 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.41026 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 169833
- Predicted Properties
Property Value Source logP 2.29 Chemaxon pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) 8.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 53.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105.21 m3·mol-1 Chemaxon Polarizability 39.35 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