Metabolite Deacetyl N-monodesmethyl diltiazem
- Name
- Deacetyl N-monodesmethyl diltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3QX2LKX8XZ
- CAS number
- Not Available
- Weight
- Average: 358.46
Monoisotopic: 358.13511375 - Chemical Formula
- C19H22N2O3S
- InChI Key
- HNXJRKQNTGIDDU-MSOLQXFVSA-N
- InChI
- InChI=1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m1/s1
- IUPAC Name
- (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-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(OC)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]- 191.9447801 predictedDarkChem Lite v0.1.0 [M-H]- 177.44655 predictedDeepCCS 1.0 (2019) [M+H]+ 193.5379801 predictedDarkChem Lite v0.1.0 [M+H]+ 179.80455 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.5657801 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.35204 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 139807
- ZINC
- ZINC000005996351
- Predicted Properties
Property Value Source logP 1.9 Chemaxon pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.8 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.92 m3·mol-1 Chemaxon Polarizability 37.38 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