(3aR,7aS)-2-(2,6-difluoro-3-methylbenzoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 313692
• Molecular Formular: C16H17F2NO
• Molecular Mass: 277.3090864
• Monoisotopic Mass: 277.12782061
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)F)C
• InChI: InChI=1S/C16H17F2NO/c1-10-6-7-13(17)14(15(10)18)16(20)19-8-11-4-2-3-5-12(11)9-19/h2-3,6-7,11-12H,4-5,8-9H2,1H3/t11-,12+
• InChIKey: NTQUFDVFMWUUDT-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(2,6-difluoro-3-methylbenzoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(2,6-difluoro-3-methylbenzoyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(2,6-difluoro-3-methylbenzoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2692964
• LogD (pH = 7.4): 3.2692964
• Log P: 3.2692964
• Molar Refractivity: 75.4044 cm^3
• Polarizability: 27.328888 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 1.9
• LOG S: -2.85
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1