(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-(naphthalen-1-yl)acetate

• ChemBase ID: 190584
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: N12[C@H]([C@@H](COC(=O)Cc3c4c(ccc3)cccc4)CCC1)CCCC2
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C22H27NO2/c24-22(15-18-9-5-8-17-7-1-2-11-20(17)18)25-16-19-10-6-14-23-13-4-3-12-21(19)23/h1-2,5,7-9,11,19,21H,3-4,6,10,12-16H2/t19-,21+/m1/s1
• InChIKey: QWMBISUDXDWQJQ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-(naphthalen-1-yl)acetate

Database IDs

• PubChem SID: 164246494
• PubChem CID: 11874170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86549115
• LogD (pH = 7.4): 2.3038568
• Log P: 4.1854615
• Molar Refractivity: 100.5674 cm^3
• Polarizability: 40.822025 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds