bis(propan-2-yl) {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate

• ChemBase ID: 189053
• Molecular Formular: C16H32NO3PS
• Molecular Mass: 349.468941
• Monoisotopic Mass: 349.18405152
• SMILES: P(=O)(SC[C@H]1[C@@H]2N(CCC1)CCCC2)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)SC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32NO3PS/c1-13(2)19-21(18,20-14(3)4)22-12-15-8-7-11-17-10-6-5-9-16(15)17/h13-16H,5-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: JPIAAYXCUFYYGD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate
• IUPAC Traditional name: diisopropyl [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanylphosphonate

Database IDs

• PubChem SID: 164244963
• PubChem CID: 6353009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33923715
• LogD (pH = 7.4): 1.8743762
• Log P: 3.5945852
• Molar Refractivity: 94.915 cm^3
• Polarizability: 38.06339 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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