(1R)-octahydro-1H-quinolizin-1-ylmethyl propyl methylphosphonate hydrochloride

• ChemBase ID: 184728
• Molecular Formular: C14H29ClNO3P
• Molecular Mass: 325.811721
• Monoisotopic Mass: 325.1573581
• SMILES: P(=O)(OC[C@H]1C2N(CCC1)CCCC2)(OCCC)C.Cl
• Canonical SMILES: CCCOP(=O)(OC[C@@H]1CCCN2C1CCCC2)C.Cl
• InChI: InChI=1S/C14H28NO3P.ClH/c1-3-11-17-19(2,16)18-12-13-7-6-10-15-9-5-4-8-14(13)15;/h13-14H,3-12H2,1-2H3;1H/t13-,14?,19?;/m0./s1
• InChIKey: ZCXVXSZSMLZSMV-JVJLXICDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-octahydro-1H-quinolizin-1-ylmethyl propyl methylphosphonate hydrochloride
• IUPAC Traditional name: (1R)-octahydro-1H-quinolizin-1-ylmethyl propyl methylphosphonate hydrochloride

Database IDs

• PubChem SID: 164240638
• PubChem CID: 52993389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2445724
• LogD (pH = 7.4): 0.35338697
• Log P: 2.0946183
• Molar Refractivity: 77.3977 cm^3
• Polarizability: 31.259476 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: C-P Diastereomers
• Classification: Rare Derivatives of Natural Compounds