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

• ChemBase ID: 62348
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1[C@H](C[C@@H]2NC(=O)CCC[C@@H]12)c1ccccc1
• Canonical SMILES: O=C1CCC[C@@H]2[C@@H](N1)C[C@@H](N2)c1ccccc1
• InChI: InChI=1S/C14H18N2O/c17-14-8-4-7-11-13(16-14)9-12(15-11)10-5-2-1-3-6-10/h1-3,5-6,11-13,15H,4,7-9H2,(H,16,17)/t11-,12-,13+/m1/s1
• InChIKey: RVVMEYONXVHUPV-UPJWGTAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605935
• PubChem SID: 162028087
• PubChem CID: 66509352

CALCULATED PROPERTIES

• Acid pKa: 14.623376
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.929493
• LogD (pH = 7.4): -1.2780386
• Log P: 1.292765
• Molar Refractivity: 66.1029 cm^3
• Polarizability: 26.337923 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false