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

• ChemBase ID: 62283
• Molecular Formular: C18H23F3N2O
• Molecular Mass: 340.3832296
• Monoisotopic Mass: 340.17624803
• SMILES: N1([C@@]2([C@@H](NCC2)CCCCC1=O)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCCC[C@H]2[C@](N1Cc1cccc(c1)C(F)(F)F)(C)CCN2
• InChI: InChI=1S/C18H23F3N2O/c1-17-9-10-22-15(17)7-2-3-8-16(24)23(17)12-13-5-4-6-14(11-13)18(19,20)21/h4-6,11,15,22H,2-3,7-10,12H2,1H3/t15-,17-/m0/s1
• InChIKey: OVYYAEHBJXNRFG-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691655
• PubChem SID: 162028022
• PubChem CID: 66510086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17846414
• LogD (pH = 7.4): 0.051788606
• Log P: 3.0596678
• Molar Refractivity: 86.5423 cm^3
• Polarizability: 32.87372 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