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

• ChemBase ID: 61981
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: N1([C@@]2([C@@H](NCC2)CCCCC1)C)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC[C@H]2[C@]1(C)CCN2
• InChI: InChI=1S/C12H22N2O/c1-10(15)14-9-5-3-4-6-11-12(14,2)7-8-13-11/h11,13H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: PTIPQOYSGXIGED-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691662
• PubChem SID: 162027720
• PubChem CID: 66510037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6019971
• LogD (pH = 7.4): -2.3719852
• Log P: 0.63614076
• Molar Refractivity: 60.6017 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false