(1R,2R,6S,7S,8S,11R)-4-[4-(piperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

• ChemBase ID: 130233
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C1CNCCN1CCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3C=C1
• Canonical SMILES: O=C1N(CCCCN2CCNCC2)C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C=C2
• InChI: InChI=1S/C20H27N3O2/c24-19-17-15-5-6-16(14-4-3-13(14)15)18(17)20(25)23(19)10-2-1-9-22-11-7-21-8-12-22/h3-6,13-18,21H,1-2,7-12H2/t13-,14+,15-,16+,17-,18+
• InChIKey: PDJXEVCEQQRGQH-COYYTBTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S,8S,11R)-4-[4-(piperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.0^2,^6.0^8,^1^1]trideca-9,12-diene-3,5-dione
• IUPAC Traditional name: zalospirone
• Synonyms: Zalospirone

Database IDs

• CAS Number: 114298-18-9
• PubChem SID: 162224513
• PubChem CID: 57514747; 163925
• IUPHAR ligand ID: 58
• Unique Ingredient Identifier: 0449O95Z1J
• Wikipedia Title: Zalospirone

CALCULATED PROPERTIES

• Acid pKa: 19.17394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0238073
• LogD (pH = 7.4): -1.6672802
• Log P: 0.29840833
• Molar Refractivity: 98.8346 cm^3
• Polarizability: 37.772953 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Half Life: 1-4 hours
• Legal Status: Uncontrolled