Metabolite N-monodesmethyl diltiazem
- Name
- N-monodesmethyl diltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.49
Monoisotopic: 400.145678435 - Chemical Formula
- C21H24N2O4S
- InChI Key
- YOMLDISQSWWYOT-UXHICEINSA-N
- InChI
- InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m1/s1
- IUPAC Name
- (2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
- SMILES
- CNCCN1C2=C(S[C@H]([C@@H](OC(C)=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]- 206.483149 predictedDarkChem Lite v0.1.0 [M-H]- 186.32582 predictedDeepCCS 1.0 (2019) [M+H]+ 207.082849 predictedDarkChem Lite v0.1.0 [M+H]+ 188.72139 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.823049 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.6339 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 169303
- Predicted Properties
Property Value Source logP 2.34 Chemaxon pKa (Strongest Acidic) 12.86 Chemaxon pKa (Strongest Basic) 9.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.07 m3·mol-1 Chemaxon Polarizability 41.21 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 Yes Chemaxon