(2R,6R,8R,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodecan-9-one

• ChemBase ID: 160942
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: [C@H]12[C@H](N3[C@H](C1)C(=O)OC[C@@H]3c1ccccc1)CCC2
• Canonical SMILES: O=C1OC[C@@H](N2[C@@H]1C[C@@H]1[C@H]2CCC1)c1ccccc1
• InChI: InChI=1S/C16H19NO2/c18-16-14-9-12-7-4-8-13(12)17(14)15(10-19-16)11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14-,15-/m1/s1
• InChIKey: XDYUWXJPBSIHKT-KBUPBQIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R,8R,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.0^2,^6]dodecan-9-one
• IUPAC Traditional name: (2R,6R,8R,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.0^2,^6]dodecan-9-one
• Synonyms: (4S,5aR,8aR,9aS)-Octahydro-4-phenyl-cyclopenta[4,5]pyrrolo[2,1-c][1,4]oxazin-1(5aH)-one; (2R,6R,8S,12S)-1-Aza-10-oxo-12-phenyltricyclo[6.4.01,8.02,6]dodecan-9-one

Database IDs

• CAS Number: 147406-85-7
• PubChem SID: 162255077
• PubChem CID: 29972245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7883411
• LogD (pH = 7.4): 2.4661906
• Log P: 2.8848603
• Molar Refractivity: 72.0541 cm^3
• Polarizability: 28.844643 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: White Solid
• Melting Point: 114.5-115.5°C