dibutyl {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate

• ChemBase ID: 183445
• Molecular Formular: C18H36NO3PS
• Molecular Mass: 377.522101
• Monoisotopic Mass: 377.21535165
• SMILES: P(=O)(SC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(SC[C@@H]1CCCN2[C@@H]1CCCC2)OCCCC
• InChI: InChI=1S/C18H36NO3PS/c1-3-5-14-21-23(20,22-15-6-4-2)24-16-17-10-9-13-19-12-8-7-11-18(17)19/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KZIOEMZRHQTBTC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate
• IUPAC Traditional name: dibutyl [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanylphosphonate

Database IDs

• PubChem SID: 164239355
• PubChem CID: 40535391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.440247
• LogD (pH = 7.4): 2.9753587
• Log P: 4.695617
• Molar Refractivity: 104.3274 cm^3
• Polarizability: 41.741386 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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