(3aR,9aS)-2-benzyl-decahydro-1H-pyrrolo[3,2-b]azocin-5-one

• ChemBase ID: 62275
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N1[C@H]2[C@@H](NC(C2)Cc2ccccc2)CCCCC1=O
• Canonical SMILES: O=C1CCCC[C@H]2[C@H](N1)CC(N2)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O/c19-16-9-5-4-8-14-15(18-16)11-13(17-14)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,17H,4-5,8-11H2,(H,18,19)/t13?,14-,15+/m0/s1
• InChIKey: RYLKWCWAOOJWSN-NOYMGPGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,9aS)-2-benzyl-decahydro-1H-pyrrolo[3,2-b]azocin-5-one
• IUPAC Traditional name: (3aR,9aS)-2-benzyl-decahydropyrrolo[3,2-b]azocin-5-one
• Synonyms: (3AR,9aS)-2-Benzyl-decahydro-1,4-diaza-cyclopentacycloocten-5-one

Database IDs

• MDL Number: MFCD19691653
• PubChem SID: 162028014
• PubChem CID: 66510079

CALCULATED PROPERTIES

• Acid pKa: 14.780219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2082269
• LogD (pH = 7.4): -0.82892627
• Log P: 2.025995
• Molar Refractivity: 75.4589 cm^3
• Polarizability: 29.95113 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false