(1R,9aR)-1-(phenoxymethyl)-octahydro-1H-quinolizine

• ChemBase ID: 184951
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: N12[C@@H]([C@H](COc3ccccc3)CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)COc1ccccc1
• InChI: InChI=1S/C16H23NO/c1-2-8-15(9-3-1)18-13-14-7-6-12-17-11-5-4-10-16(14)17/h1-3,8-9,14,16H,4-7,10-13H2/t14-,16+/m0/s1
• InChIKey: CALHSQUIBYAYLG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(phenoxymethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-(phenoxymethyl)-octahydro-1H-quinolizine

Database IDs

• PubChem SID: 164240861
• PubChem CID: 45490437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13478447
• LogD (pH = 7.4): 1.136832
• Log P: 3.2546713
• Molar Refractivity: 74.5037 cm^3
• Polarizability: 29.517048 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds