(8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 126048
• Molecular Formular: C15H20Cl2N2
• Molecular Mass: 299.2387
• Monoisotopic Mass: 298.10035401
• SMILES: Clc1ccc(cc1Cl)CCN1C[C@H]2N(CCC2)CC1
• Canonical SMILES: Clc1ccc(cc1Cl)CCN1CCN2[C@H](C1)CCC2
• InChI: InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m0/s1
• InChIKey: IGVDQXLOMXGWKN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: (8aS)-2-[2-(3,4-dichlorophenyl)ethyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: BD1018

Database IDs

• CAS Number: 150208-42-7
• PubChem SID: 162220389
• PubChem CID: 9796317
• Chemspider ID: 7972083
• Wikipedia Title: BD1018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2839019
• LogD (pH = 7.4): 1.3411945
• Log P: 3.7240772
• Molar Refractivity: 82.2266 cm^3
• Polarizability: 32.174297 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true