N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-phenylacetamide

• ChemBase ID: 192847
• Molecular Formular: C20H27Cl3N2O2
• Molecular Mass: 433.79958
• Monoisotopic Mass: 432.11381115
• SMILES: C(C(NC(=O)Cc1ccccc1)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(Cl)(Cl)Cl
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C20H27Cl3N2O2/c21-20(22,23)19(24-18(26)13-15-7-2-1-3-8-15)27-14-16-9-6-12-25-11-5-4-10-17(16)25/h1-3,7-8,16-17,19H,4-6,9-14H2,(H,24,26)/t16-,17+,19?/m0/s1
• InChIKey: VXOCOWBDBQLXEI-PZEDNMLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-phenylacetamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-phenylacetamide

Database IDs

• PubChem SID: 164248757
• PubChem CID: 16397928

CALCULATED PROPERTIES

• Acid pKa: 8.923768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0043087
• LogD (pH = 7.4): 2.442424
• Log P: 3.6819727
• Molar Refractivity: 111.8026 cm^3
• Polarizability: 43.62981 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds