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
    SpectrumSpectrum TypeSplash Key
    Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9434000000-343a471336092c26f237
    Chromatographic Properties
    Collision Cross Sections (CCS)
    Not Available
    Human Metabolome Database
    HMDB0061023
    ChemSpider
    35031830
    Predicted Properties
    PropertyValueSource
    Water Solubility0.00656 mg/mLALOGPS
    logP2.99ALOGPS
    logP2.34Chemaxon
    logS-4.8ALOGPS
    pKa (Strongest Acidic)12.86Chemaxon
    pKa (Strongest Basic)9.2Chemaxon
    Physiological Charge1Chemaxon
    Hydrogen Acceptor Count4Chemaxon
    Hydrogen Donor Count1Chemaxon
    Polar Surface Area67.87 Å2Chemaxon
    Rotatable Bond Count7Chemaxon
    Refractivity109.07 m3·mol-1Chemaxon
    Polarizability42.43 Å3Chemaxon
    Number of Rings3Chemaxon
    Bioavailability1Chemaxon
    Rule of FiveYesChemaxon
    Ghose FilterYesChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleYesChemaxon