6,10-dihydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

• ChemBase ID: 167783
• Molecular Formular: C21H31N5O4
• Molecular Mass: 417.50194
• Monoisotopic Mass: 417.2376045
• SMILES: N1(CCN(CC1)CCCCN1C(=O)C(C2(C(C1=O)O)CCCC2)O)c1ncccn1
• Canonical SMILES: O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)C(C2(C1O)CCCC2)O
• InChI: InChI=1S/C21H31N5O4/c27-16-18(29)26(19(30)17(28)21(16)6-1-2-7-21)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,16-17,27-28H,1-4,6-7,10-15H2
• InChIKey: GZDZGTXOYYJHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dihydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
• IUPAC Traditional name: 6,10-dihydroxy-8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione
• Synonyms: 6,10-Dihydroxy-8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione; 6,10-Dihydroxy Buspirone

Database IDs

• CAS Number: 658701-59-8
• PubChem SID: 162261916
• PubChem CID: 71316230

CALCULATED PROPERTIES

• Acid pKa: 12.278667
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.7598642
• LogD (pH = 7.4): -0.07852766
• Log P: 0.34641626
• Molar Refractivity: 111.567 cm^3
• Polarizability: 42.909767 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D452260

Impurity formed during the preparation of Buspirone metabolites.