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

• ChemBase ID: 558034
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc2c(OCC2)cc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H23FN2O3/c23-18-4-1-15(2-5-18)7-9-25-19-13-24(14-21(19)28-22(25)26)12-16-3-6-20-17(11-16)8-10-27-20/h1-6,11,19,21H,7-10,12-14H2/t19-,21+/m0/s1
• InChIKey: UVYJYQWVVOKOAN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): 2.2362907
• LogD (pH = 7.4): 3.4880993
• Log P: 3.5940104
• Molar Refractivity: 103.2738 cm^3
• Polarizability: 39.84287 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -3.5
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5