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
- Gliclazide 7-β-Hydroxygliclazide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.05835 predictedDeepCCS 1.0 (2019) [M+H]+ 182.4539 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.36646 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58783223
- ZINC
- ZINC000261494589
- Predicted Properties
Property Value Source Water Solubility 0.739 mg/mL ALOGPS logP 0.51 ALOGPS logP 1.17 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 2.37 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.07 m3·mol-1 Chemaxon Polarizability 34.37 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 No Chemaxon