(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl octanoate

• ChemBase ID: 187057
• Molecular Formular: C18H33NO2
• Molecular Mass: 295.46012
• Monoisotopic Mass: 295.2511293
• SMILES: N12[C@@H]([C@H](COC(=O)CCCCCCC)CCC1)CCCC2
• Canonical SMILES: CCCCCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H33NO2/c1-2-3-4-5-6-12-18(20)21-15-16-10-9-14-19-13-8-7-11-17(16)19/h16-17H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: BPIODMZQXSFQCA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl octanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl octanoate

Database IDs

• PubChem SID: 164242967
• PubChem CID: 6351443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96505374
• LogD (pH = 7.4): 2.4034195
• Log P: 4.285024
• Molar Refractivity: 87.0272 cm^3
• Polarizability: 34.718964 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds