(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylpropyl methyl(sulfanylidene)phosphonite hydrochloride

• ChemBase ID: 181542
• Molecular Formular: C15H31ClNO2PS
• Molecular Mass: 355.903901
• Monoisotopic Mass: 355.15016455
• SMILES: P(=S)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCC(C)C)C.Cl
• Canonical SMILES: CC(COP(=S)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C)C.Cl
• InChI: InChI=1S/C15H30NO2PS.ClH/c1-13(2)11-17-19(3,20)18-12-14-7-6-10-16-9-5-4-8-15(14)16;/h13-15H,4-12H2,1-3H3;1H/t14-,15+,19?;/m0./s1
• InChIKey: HAMOIQPMOFFYES-DTWBTYEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylpropyl methyl(sulfanylidene)phosphonite hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylpropyl methyl(sulfanylidene)phosphonite hydrochloride

Database IDs

• PubChem SID: 164237452
• PubChem CID: 52993194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.041715305
• LogD (pH = 7.4): 1.5621572
• Log P: 3.2910492
• Molar Refractivity: 89.8602 cm^3
• Polarizability: 36.48131 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds