(3aS,8aS)-decahydropyrrolo[3,2-b]azepin-5-one

• ChemBase ID: 62219
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1C(=O)CCC[C@H]2[C@@H]1CCN2
• Canonical SMILES: O=C1CCC[C@H]2[C@@H](N1)CCN2
• InChI: InChI=1S/C8H14N2O/c11-8-3-1-2-6-7(10-8)4-5-9-6/h6-7,9H,1-5H2,(H,10,11)/t6-,7-/m0/s1
• InChIKey: ZFRHITQPUMDVLY-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,8aS)-decahydropyrrolo[3,2-b]azepin-5-one
• IUPAC Traditional name: (3aS,8aS)-octahydro-1H-pyrrolo[3,2-b]azepin-5-one
• Synonyms: (3AS,8aS)-Octahydro-pyrrolo[3,2-b]azepin-5-one

Database IDs

• MDL Number: MFCD21605848
• PubChem SID: 162027958
• PubChem CID: 66509258

CALCULATED PROPERTIES

• Acid pKa: 14.702362
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.727898
• LogD (pH = 7.4): -3.425991
• Log P: -0.4914751
• Molar Refractivity: 41.8201 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false