1-[(2R,3aS,9aR)-2-benzyl-decahydro-1H-pyrrolo[3,2-b]azocin-1-yl]ethan-1-one

• ChemBase ID: 62183
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1([C@@H](C[C@H]2[C@H]1CCCCCN2)Cc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2
• InChI: InChI=1S/C18H26N2O/c1-14(21)20-16(12-15-8-4-2-5-9-15)13-17-18(20)10-6-3-7-11-19-17/h2,4-5,8-9,16-19H,3,6-7,10-13H2,1H3/t16-,17+,18-/m1/s1
• InChIKey: PZZQPPHANAOXBS-FGTMMUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3aS,9aR)-2-benzyl-decahydro-1H-pyrrolo[3,2-b]azocin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,3aS,9aR)-2-benzyl-decahydropyrrolo[3,2-b]azocin-1-yl]ethanone
• Synonyms: 1-((2R,3AS,9aR)-2-Benzyl-decahydro-1,4-diaza-cyclopentacycloocten-1-yl)-ethanone

Database IDs

• MDL Number: MFCD19691652
• PubChem SID: 162027922
• PubChem CID: 66510078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78905696
• LogD (pH = 7.4): -0.06554032
• Log P: 2.4284656
• Molar Refractivity: 85.0013 cm^3
• Polarizability: 33.71876 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false