Metabolite N-Desmethyldiltiazem
- Name
- N-Desmethyldiltiazem
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 400.491
Monoisotopic: 400.145677956 - Chemical Formula
- C21H24N2O4S
- InChI Key
- YOMLDISQSWWYOT-FIWHBWSRSA-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
- (3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
- SMILES
- CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9434000000-343a471336092c26f237 - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0061023
- ChemSpider
- 35031830
- Predicted Properties
Property Value Source Water Solubility 0.00656 mg/mL ALOGPS logP 2.99 ALOGPS logP 2.34 Chemaxon logS -4.8 ALOGPS 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 42.43 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