(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 398298
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CC(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(CN1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O2/c1-12(2)9-19-10-15-16(11-19)22-17(21)20(15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: DUWHUNFVMSOTBJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-isobutylhexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77389544
• LogD (pH = 7.4): 2.5369365
• Log P: 3.2316232
• Molar Refractivity: 82.6326 cm^3
• Polarizability: 32.223072 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.8
• LOG S: -2.56
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4