(3R,3aS,9aR)-3-[3-(trifluoromethyl)phenyl]-decahydro-1H-pyrrolo[3,2-b]azocin-5-one hydrochloride

• ChemBase ID: 62236
• Molecular Formular: C16H20ClF3N2O
• Molecular Mass: 348.7910096
• Monoisotopic Mass: 348.12162561
• SMILES: [C@@H]12[C@H](c3cc(C(F)(F)F)ccc3)CN[C@@H]2CCCCC(=O)N1.Cl
• Canonical SMILES: O=C1CCCC[C@@H]2[C@@H](N1)[C@@H](CN2)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C16H19F3N2O.ClH/c17-16(18,19)11-5-3-4-10(8-11)12-9-20-13-6-1-2-7-14(22)21-15(12)13;/h3-5,8,12-13,15,20H,1-2,6-7,9H2,(H,21,22);1H/t12-,13+,15-;/m0./s1
• InChIKey: HEWAZJZPBSUISY-HGVXOAKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,9aR)-3-[3-(trifluoromethyl)phenyl]-decahydro-1H-pyrrolo[3,2-b]azocin-5-one hydrochloride
• IUPAC Traditional name: (3R,3aS,9aR)-3-[3-(trifluoromethyl)phenyl]-decahydropyrrolo[3,2-b]azocin-5-one hydrochloride
• Synonyms: (3R,3AS,9aR)-3-(3-Trifluoromethyl-phenyl)-decahydro-1,4-diaza-cyclopentacycloocten-5-one hydrochloride

Database IDs

• MDL Number: MFCD21605862
• PubChem SID: 162027975
• PubChem CID: 71298605

CALCULATED PROPERTIES

• Acid pKa: 9.833972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7836674
• LogD (pH = 7.4): -0.23606384
• Log P: 2.4440696
• Molar Refractivity: 76.9062 cm^3
• Polarizability: 29.230503 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false