Metabolite 5-Hydroxybuspirone

Name
5-Hydroxybuspirone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 401.5025
Monoisotopic: 401.242689883
Chemical Formula
C21H31N5O3
InChI Key
WKAUDMPUKWYRBF-UHFFFAOYSA-N
InChI
InChI=1S/C21H31N5O3/c27-17-15-22-20(23-16-17)25-11-9-24(10-12-25)7-3-4-8-26-18(28)13-21(14-19(26)29)5-1-2-6-21/h15-16,27H,1-14H2
IUPAC Name
8-{4-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
SMILES
OC1=CN=C(N=C1)N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00c3-2940000000-8c6428a34b6804647f75
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0020900000-4151cf4ee95f531a4831
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0003900000-0942b15070c42b7f6f16
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfu-0059300000-dc4ac23e885b06115461
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ul0-2029500000-11d66c4c421e1a1bd9b0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-4976000000-06c2cc0c993ca6e12b6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-0194100000-f08560dfc57ee415f25b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-224.1153961
predicted
DarkChem Lite v0.1.0
[M-H]-223.9200961
predicted
DarkChem Lite v0.1.0
[M-H]-191.70355
predicted
DeepCCS 1.0 (2019)
[M+H]+224.2475961
predicted
DarkChem Lite v0.1.0
[M+H]+224.0169961
predicted
DarkChem Lite v0.1.0
[M+H]+194.06155
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.7478961
predicted
DarkChem Lite v0.1.0
[M+Na]+225.1617961
predicted
DarkChem Lite v0.1.0
[M+Na]+201.10014
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061109
ChemSpider
29790105
ChEMBL
CHEMBL3544645
ZINC
ZINC000065742834
Predicted Properties
PropertyValueSource
Water Solubility1.08 mg/mLALOGPS
logP2.25ALOGPS
logP1.29Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.43Chemaxon
pKa (Strongest Basic)7.55Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area89.87 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity110.87 m3·mol-1Chemaxon
Polarizability45.09 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon