1-[(3aS,9aR)-decahydro-1H-pyrrolo[3,2-b]azocin-4-yl]ethan-1-one

• ChemBase ID: 62036
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1([C@@H]2[C@H](NCC2)CCCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC[C@@H]2[C@@H]1CCN2
• InChI: InChI=1S/C11H20N2O/c1-9(14)13-8-4-2-3-5-10-11(13)6-7-12-10/h10-12H,2-8H2,1H3/t10-,11+/m1/s1
• InChIKey: FMJJMDDBIXUZQM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605781
• PubChem SID: 162027775
• PubChem CID: 66509270

CALCULATED PROPERTIES

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8810403
• LogD (pH = 7.4): -2.5861523
• Log P: 0.35556412
• Molar Refractivity: 55.9635 cm^3
• Polarizability: 22.265976 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false