(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-ethylhexanoate

• ChemBase ID: 186839
• Molecular Formular: C18H33NO2
• Molecular Mass: 295.46012
• Monoisotopic Mass: 295.2511293
• SMILES: N12[C@@H]([C@H](COC(=O)C(CC)CCCC)CCC1)CCCC2
• Canonical SMILES: CCCCC(C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)CC
• InChI: InChI=1S/C18H33NO2/c1-3-5-9-15(4-2)18(20)21-14-16-10-8-13-19-12-7-6-11-17(16)19/h15-17H,3-14H2,1-2H3/t15?,16-,17+/m0/s1
• InChIKey: SRIUOGOZNQFXLD-LRUHZDSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-ethylhexanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-ethylhexanoate

Database IDs

• PubChem SID: 164242749
• PubChem CID: 16396673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0634713
• LogD (pH = 7.4): 2.501837
• Log P: 4.383442
• Molar Refractivity: 87.0007 cm^3
• Polarizability: 34.718964 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds