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

• ChemBase ID: 528252
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ccc(F)cc2)nc2c(o1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-14-7-5-13(6-8-14)9-10-24-16-11-23(12-18(16)27-20(24)25)19-22-15-3-1-2-4-17(15)26-19/h1-8,16,18H,9-12H2/t16-,18+/m0/s1
• InChIKey: FAKKDRPNIAFLIA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(1,3-benzoxazol-2-yl)-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(1,3-benzoxazol-2-yl)-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): 3.909307
• LogD (pH = 7.4): 3.9093096
• Log P: 3.9093099
• Molar Refractivity: 95.5253 cm^3
• Polarizability: 37.5623 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.87
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4