Metabolite 3-cis-Hydroxyglipizide

Name
3-cis-Hydroxyglipizide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 461.535
Monoisotopic: 461.173289689
Chemical Formula
C21H27N5O5S
InChI Key
GZLIUWBDTXQVBY-ZYMOGRSISA-N
InChI
InChI=1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-10-9-15-5-7-18(8-6-15)32(30,31)26-21(29)25-16-3-2-4-17(27)11-16/h5-8,12-13,16-17,27H,2-4,9-11H2,1H3,(H,22,28)(H2,25,26,29)/t16?,17-/m1/s1
IUPAC Name
N-(2-{4-[({[(3R)-3-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide
SMILES
CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCC[C@@H](O)C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009100000-96b6e1316898fa7e5f9c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1001900000-f7ab07c6070abed39f5c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1019200000-68217b214169d8dda615
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02tc-4119400000-35c7df828b721a9f3f34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01wb-4923400000-8ad733713042e1e3cf5a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9516500000-4624e24b1b9e3d5890db
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.38478
predicted
DeepCCS 1.0 (2019)
[M+H]+202.78035
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.70082
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0647 mg/mLALOGPS
logP0.53ALOGPS
logP-0.033Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)0.061Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area150.38 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity117.24 m3·mol-1Chemaxon
Polarizability48.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon