N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase ID: 520285
• Molecular Formular: C14H22F3N3O2
• Molecular Mass: 321.3385896
• Monoisotopic Mass: 321.16641162
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C14H22F3N3O2/c15-14(16,17)13(22)19-7-6-18-12(21)10-4-3-9-20-8-2-1-5-11(10)20/h10-11H,1-9H2,(H,18,21)(H,19,22)/t10-,11-/m1/s1
• InChIKey: AWCJMXLNHOYHKI-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• Synonyms: (1R,9aR)-N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}octahydro-2H-quinolizine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.3534493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.320666
• LogD (pH = 7.4): -0.46172574
• Log P: -0.41782758
• Molar Refractivity: 75.1509 cm^3
• Polarizability: 28.41566 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.41
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4