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

• ChemBase ID: 187140
• Molecular Formular: C16H28BrNO2
• Molecular Mass: 346.30302
• Monoisotopic Mass: 345.13034114
• SMILES: N12[C@@H]([C@H](COC(=O)C(Br)CCCC)CCC1)CCCC2
• Canonical SMILES: CCCCC(C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)Br
• InChI: InChI=1S/C16H28BrNO2/c1-2-3-8-14(17)16(19)20-12-13-7-6-11-18-10-5-4-9-15(13)18/h13-15H,2-12H2,1H3/t13-,14?,15+/m0/s1
• InChIKey: SZUFXALKOQDQRX-ZHDDOTHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243050
• PubChem CID: 16396746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74493766
• LogD (pH = 7.4): 2.1833034
• Log P: 4.064908
• Molar Refractivity: 85.3519 cm^3
• Polarizability: 33.691708 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Derivatives & analogs of Natural Compounds