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
- Buspirone 5-Hydroxybuspirone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.1153961 predictedDarkChem Lite v0.1.0 [M-H]- 223.9200961 predictedDarkChem Lite v0.1.0 [M-H]- 191.70355 predictedDeepCCS 1.0 (2019) [M+H]+ 224.2475961 predictedDarkChem Lite v0.1.0 [M+H]+ 224.0169961 predictedDarkChem Lite v0.1.0 [M+H]+ 194.06155 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.7478961 predictedDarkChem Lite v0.1.0 [M+Na]+ 225.1617961 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.10014 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061109
- ChemSpider
- 29790105
- ChEMBL
- CHEMBL3544645
- ZINC
- ZINC000065742834
- Predicted Properties
Property Value Source Water Solubility 1.08 mg/mL ALOGPS logP 2.25 ALOGPS logP 1.29 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9.43 Chemaxon pKa (Strongest Basic) 7.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.87 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 110.87 m3·mol-1 Chemaxon Polarizability 45.09 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon