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

• ChemBase ID: 453233
• Molecular Formular: C16H17F2NO2
• Molecular Mass: 293.3084864
• Monoisotopic Mass: 293.12273523
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H17F2NO2/c17-13-5-6-15(14(18)7-13)21-10-16(20)19-8-11-3-1-2-4-12(11)9-19/h1-2,5-7,11-12H,3-4,8-10H2/t11-,12+
• InChIKey: AJQDOVXTFPPPIP-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.86
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.95

JChem

• Molar Refractivity: 75.6548 cm^3
• Polarizability: 28.328182 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.576345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4186041
• LogD (pH = 7.4): 2.4186041
• Log P: 2.4186041