butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride

• ChemBase ID: 184490
• Molecular Formular: C15H31ClNO3P
• Molecular Mass: 339.838301
• Monoisotopic Mass: 339.17300817
• SMILES: P(=O)(OC[C@@H]1C2N(CCC1)CCCC2)(OCCCC)C.Cl
• Canonical SMILES: CCCCOP(=O)(OC[C@H]1CCCN2C1CCCC2)C.Cl
• InChI: InChI=1S/C15H30NO3P.ClH/c1-3-4-12-18-20(2,17)19-13-14-8-7-11-16-10-6-5-9-15(14)16;/h14-15H,3-13H2,1-2H3;1H/t14-,15?,20?;/m1./s1
• InChIKey: QRRBGSJOIXJRPS-DQBGKMJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride
• IUPAC Traditional name: butyl (1S)-octahydro-1H-quinolizin-1-ylmethyl methylphosphonate hydrochloride

Database IDs

• PubChem SID: 164240400
• PubChem CID: 52993374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82433313
• LogD (pH = 7.4): 0.77362615
• Log P: 2.5148575
• Molar Refractivity: 81.9987 cm^3
• Polarizability: 33.096813 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds