(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl ethyl methyl(sulfanylidene)phosphonite

• ChemBase ID: 182909
• Molecular Formular: C13H26NO2PS
• Molecular Mass: 291.389801
• Monoisotopic Mass: 291.14218671
• SMILES: P(=S)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCC)C
• Canonical SMILES: CCOP(=S)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C13H26NO2PS/c1-3-15-17(2,18)16-11-12-7-6-10-14-9-5-4-8-13(12)14/h12-13H,3-11H2,1-2H3/t12-,13+,17?/m0/s1
• InChIKey: JQXVLXIETFDQCP-YORJJWTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl ethyl methyl(sulfanylidene)phosphonite
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl ethyl methyl(sulfanylidene)phosphonite

Database IDs

• PubChem SID: 164238819
• PubChem CID: 16395560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.91582495
• LogD (pH = 7.4): 0.6880476
• Log P: 2.4169395
• Molar Refractivity: 80.8646 cm^3
• Polarizability: 32.796227 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds