N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-nitrobenzamide

• ChemBase ID: 192833
• Molecular Formular: C19H24Cl3N3O4
• Molecular Mass: 464.77056
• Monoisotopic Mass: 463.0832393
• SMILES: [N+](=O)(c1ccc(C(=O)NC(C(Cl)(Cl)Cl)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24Cl3N3O4/c20-19(21,22)18(23-17(26)13-6-8-15(9-7-13)25(27)28)29-12-14-4-3-11-24-10-2-1-5-16(14)24/h6-9,14,16,18H,1-5,10-12H2,(H,23,26)/t14-,16+,18?/m0/s1
• InChIKey: CYCWZGBHULTEAA-QJZXMCBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-nitrobenzamide
• IUPAC Traditional name: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-4-nitrobenzamide

Database IDs

• PubChem SID: 164248743
• PubChem CID: 16397921

CALCULATED PROPERTIES

• Acid pKa: 13.479706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9551905
• LogD (pH = 7.4): 2.3832674
• Log P: 4.2807016
• Molar Refractivity: 115.0759 cm^3
• Polarizability: 43.581 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds