Metabolite O-Demethyldiltiazem
- Name
- O-Demethyldiltiazem
- Description
- Not Available
- Structure
Structure for O-Demethyldiltiazem
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.49
Monoisotopic: 400.145678435 - Chemical Formula
- C21H24N2O4S
- InChI Key
- ALISTFINEQANJP-UXHICEINSA-N
- InChI
- InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1
- IUPAC Name
- (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
- SMILES
- [H]C1=C([H])C([H])=C2N(C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(SC2=C1[H])C1=C([H])C([H])=C(O)C([H])=C1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.88857 predictedDeepCCS 1.0 (2019) [M+H]+ 191.2841 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.19664 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 32816704
- ZINC
- ZINC000013650942
- Predicted Properties
Property Value Source logP 2.4 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 1 Chemaxon Polar Surface Area 70.08 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.88 m3·mol-1 Chemaxon Polarizability 41.81 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