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

• ChemBase ID: 348923
• Molecular Formular: C16H19FN2O4S
• Molecular Mass: 354.3964632
• Monoisotopic Mass: 354.10495632
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O4S/c1-2-9-24(21,22)18-10-14-15(11-18)23-16(20)19(14)8-7-12-3-5-13(17)6-4-12/h2-6,14-15H,1,7-11H2/t14-,15+/m0/s1
• InChIKey: HYUXXSAVKBQNKS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5926921
• LogD (pH = 7.4): 1.5926921
• Log P: 1.5926921
• Molar Refractivity: 86.0471 cm^3
• Polarizability: 34.03555 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: 2.55
• LOG S: -2.39
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5