Metabolite Deacetyl N,O-didesmethyl diltiazem
- Name
- Deacetyl N,O-didesmethyl diltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2JQ1D3G54H
- CAS number
- Not Available
- Weight
- Average: 344.43
Monoisotopic: 344.119463686 - Chemical Formula
- C18H20N2O3S
- InChI Key
- ZTRZZXJIQHVVGS-SJORKVTESA-N
- InChI
- InChI=1S/C18H20N2O3S/c1-19-10-11-20-14-4-2-3-5-15(14)24-17(16(22)18(20)23)12-6-8-13(21)9-7-12/h2-9,16-17,19,21-22H,10-11H2,1H3/t16-,17+/m1/s1
- IUPAC Name
- (2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-[2-(methylamino)ethyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
- SMILES
- CNCCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(O)C=C1)C=CC=C2
- Reactions
- Diltiazem N-monodesmethyl diltiazem
- N-monodesmethyl diltiazem N,O-didesmethyl diltiazem
- N-monodesmethyl diltiazem Deacetyl N-monodesmethyl diltiazem
- Deacetyl N-monodesmethyl diltiazem Deacetyl N,O-didesmethyl diltiazem
- Diltiazem N-monodesmethyl diltiazem
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.60799 predictedDeepCCS 1.0 (2019) [M+H]+ 176.96599 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.73325 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8648092
- ZINC
- ZINC000013650943
- Predicted Properties
Property Value Source logP 1.24 Chemaxon pKa (Strongest Acidic) 9.67 Chemaxon pKa (Strongest Basic) 9.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 72.8 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.44 m3·mol-1 Chemaxon Polarizability 35.55 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