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

• ChemBase ID: 185144
• Molecular Formular: C16H32NO3P
• Molecular Mass: 317.403941
• Monoisotopic Mass: 317.21198052
• SMILES: P(=O)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCCC)C
• Canonical SMILES: CCCCCOP(=O)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32NO3P/c1-3-4-7-13-19-21(2,18)20-14-15-9-8-12-17-11-6-5-10-16(15)17/h15-16H,3-14H2,1-2H3/t15-,16+,21?/m0/s1
• InChIKey: OBQHAFZZMZRBHR-PTHSTZKBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241054
• PubChem CID: 6353361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.40409395
• LogD (pH = 7.4): 1.1938654
• Log P: 2.9350967
• Molar Refractivity: 86.5997 cm^3
• Polarizability: 34.93504 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds