CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 201.5-202.5 |
| Solubility | 5.88e-01 g/L |
| LogP | 2.63 |
| Ionization Efficiency | Positive |
| Dissociation Constants | 7.6 |
| Collision Cross Section | 199.3 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 3258.5 3258.2 |
COMPUTED DESCRIPTORS
| Molecular Weight | 385.5 g/mol |
|---|---|
| XLogP3 | 2.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 385.24777525 g/mol |
| Monoisotopic Mass | 385.24777525 g/mol |
| Topological Polar Surface Area | 69.6 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 529 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Buspirone is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).