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

• ChemBase ID: 710427
• Molecular Formular: C16H21FN2O4S
• Molecular Mass: 356.4123432
• Monoisotopic Mass: 356.12060638
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1)CC
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4S/c1-2-24(21,22)18-10-14-15(11-18)23-16(20)19(14)9-3-4-12-5-7-13(17)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: BDTRWYVZTUIROD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6628189
• LogD (pH = 7.4): 1.6628189
• Log P: 1.6628189
• Molar Refractivity: 86.234 cm^3
• Polarizability: 34.285824 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -2.65
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4