8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline

• ChemBase ID: 189599
• Molecular Formular: C19H24N2S
• Molecular Mass: 312.47226
• Monoisotopic Mass: 312.16601978
• SMILES: N12[C@@H]([C@H](CSc3c4ncccc4ccc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CSc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2/t16-,17+/m0/s1
• InChIKey: AGHBXQNGLDCAHT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline
• IUPAC Traditional name: 8-{[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}quinoline

Database IDs

• PubChem SID: 164245509
• PubChem CID: 11874045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7550134
• LogD (pH = 7.4): 2.1708572
• Log P: 4.0944366
• Molar Refractivity: 94.7699 cm^3
• Polarizability: 38.576237 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds