Metabolite 7-β-Hydroxygliclazide

Name
7-β-Hydroxygliclazide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 339.41
Monoisotopic: 339.125277342
Chemical Formula
C15H21N3O4S
InChI Key
JMHDCYDSYHLATB-ITGUQSILSA-N
InChI
InChI=1S/C15H21N3O4S/c1-10-2-4-14(5-3-10)23(21,22)17-15(20)16-18-8-11-6-13(19)7-12(11)9-18/h2-5,11-13,19H,6-9H2,1H3,(H2,16,17,20)/t11-,12+,13+
IUPAC Name
N'-[(3aR,5S,6aS)-5-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid
SMILES
[H][C@]1(O)C[C@]2([H])CN(C[C@]2([H])C1)N=C(O)NS(=O)(=O)C1=CC=C(C)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0809000000-edbf0c63d2e38dfa541b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-4928000000-d7859d69e8637843e7d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2119000000-54717b8e2dd0670e3943
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1901000000-4c6a6cec88f6a39f73de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9811000000-9c1febe1c22ccabd1734
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-024i-4900000000-0d5d03109bdfc9633d34
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.05835
predicted
DeepCCS 1.0 (2019)
[M+H]+182.4539
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.36646
predicted
DeepCCS 1.0 (2019)
ChemSpider
58783223
ZINC
ZINC000261494589
Predicted Properties
PropertyValueSource
Water Solubility0.739 mg/mLALOGPS
logP0.51ALOGPS
logP1.17Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.37Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity86.07 m3·mol-1Chemaxon
Polarizability34.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon