1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-phenoxyethan-1-one

• ChemBase ID: 420703
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: N1(C(=O)COc2ccccc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)COc1ccccc1
• InChI: InChI=1S/C16H19NO2/c18-16(12-19-15-8-2-1-3-9-15)17-10-13-6-4-5-7-14(13)11-17/h1-5,8-9,13-14H,6-7,10-12H2/t13-,14+
• InChIKey: NUXYOVFJDWCPLA-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-phenoxyethanone
• Synonyms: (3aR*,7aS*)-2-(phenoxyacetyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 75.222 cm^3
• Polarizability: 28.929642 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.581192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1332002
• LogD (pH = 7.4): 2.1332002
• Log P: 2.1332002

供应商提供(Chembridge)

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.45