(3aS,9aR)-4-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1H-pyrrolo[3,2-b]azocin-5-one

• ChemBase ID: 62276
• Molecular Formular: C17H21F3N2O
• Molecular Mass: 326.3566496
• Monoisotopic Mass: 326.16059796
• SMILES: N1(C(=O)CCCC[C@@H]2[C@@H]1CCN2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCCC[C@@H]2[C@@H](N1Cc1cccc(c1)C(F)(F)F)CCN2
• InChI: InChI=1S/C17H21F3N2O/c18-17(19,20)13-5-3-4-12(10-13)11-22-15-8-9-21-14(15)6-1-2-7-16(22)23/h3-5,10,14-15,21H,1-2,6-9,11H2/t14-,15+/m1/s1
• InChIKey: HWZMDLMPKIIKOB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691654
• PubChem SID: 162028015
• PubChem CID: 66510085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45750543
• LogD (pH = 7.4): -0.16233069
• Log P: 2.7790911
• Molar Refractivity: 81.9041 cm^3
• Polarizability: 31.050323 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false