Metabolite 6-α-Hydroxygliclazide

Name
6-α-Hydroxygliclazide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 339.41
Monoisotopic: 339.125276865
Chemical Formula
C15H21N3O4S
InChI Key
VUUZEWXIRFGRFE-YUTCNCBUSA-N
InChI
InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14-/m0/s1
IUPAC Name
3-[(3aS,4S,6aR)-4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-1-(4-methylbenzenesulfonyl)urea
SMILES
[H][C@@]12CC[C@H](O)[C@]1([H])CN(C2)NC(=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/MSsplash10-0006-0409000000-1fdffbc1c11b5e9c7a6b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1329000000-01923382d624f7aef691
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3419000000-e0c29dcbdc1d24272434
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-26fa268aa41f112e666d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9632000000-ccceb447f2658f0842e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-6901000000-c065498c3c67c06b23a2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.84378
predicted
DeepCCS 1.0 (2019)
[M+H]+186.23935
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.15187
predicted
DeepCCS 1.0 (2019)
ZINC
ZINC000095617670
Predicted Properties
PropertyValueSource
Water Solubility0.538 mg/mLALOGPS
logP0.26ALOGPS
logP0.39Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.07Chemaxon
pKa (Strongest Basic)1.03Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.74 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity85.45 m3·mol-1Chemaxon
Polarizability35.12 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon