Metabolite 6'-Hydroxybuspirone
- Name
- 6'-Hydroxybuspirone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 4PRI09E14U
- CAS number
- Not Available
- Weight
- Average: 401.5025
Monoisotopic: 401.242689883 - Chemical Formula
- C21H31N5O3
- InChI Key
- KOZNAHJIJGCFJJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2
- IUPAC Name
- 6-hydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
- SMILES
- OC1C(=O)N(CCCCN2CCN(CC2)C2=NC=CC=N2)C(=O)CC11CCCC1
- Reactions
- Buspirone 6'-Hydroxybuspirone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 220.1984961 predictedDarkChem Lite v0.1.0 [M-H]- 220.5751961 predictedDarkChem Lite v0.1.0 [M-H]- 189.58592 predictedDeepCCS 1.0 (2019) [M+H]+ 219.9220961 predictedDarkChem Lite v0.1.0 [M+H]+ 220.0991961 predictedDarkChem Lite v0.1.0 [M+H]+ 191.94392 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.6290961 predictedDarkChem Lite v0.1.0 [M+Na]+ 220.4759961 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.2852 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061110
- ChemSpider
- 8106544
- ChEBI
- 192155
- ChEMBL
- CHEMBL1201371
- Predicted Properties
Property Value Source Water Solubility 2.18 mg/mL ALOGPS logP 1.54 ALOGPS logP 1.06 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 12.66 Chemaxon pKa (Strongest Basic) 7.62 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 110.23 m3·mol-1 Chemaxon Polarizability 44.78 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