(4aR,8aS)-8a-phenyl-decahydroquinoline

• ChemBase ID: 125548
• Molecular Formular: C15H21N
• Molecular Mass: 215.33394
• Monoisotopic Mass: 215.16739968
• SMILES: c1([C@]23CCCC[C@@H]2CCCN3)ccccc1
• Canonical SMILES: c1ccc(cc1)[C@@]12CCCC[C@@H]2CCCN1
• InChI: InChI=1S/C15H21N/c1-2-7-13(8-3-1)15-11-5-4-9-14(15)10-6-12-16-15/h1-3,7-8,14,16H,4-6,9-12H2/t14-,15-/m1/s1
• InChIKey: QEXADSRMRUUCQJ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-8a-phenyl-decahydroquinoline
• IUPAC Traditional name: (4aR,8aS)-8a-phenyl-octahydro-1H-quinoline
• Synonyms: 8A-PDHQ

Database IDs

• CAS Number: 131556-11-1
• PubChem SID: 162219898
• PubChem CID: 131397; 14734956
• Chemspider ID: 116144
• Wikipedia Title: 8A-PDHQ

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36707556
• LogD (pH = 7.4): 0.9961391
• Log P: 3.5906425
• Molar Refractivity: 67.5508 cm^3
• Polarizability: 27.03335 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true