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

• ChemBase ID: 472288
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H21FN4O2/c1-12-9-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)8-7-14-3-5-15(20)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LZSOYIPEXVVJGW-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7905211
• LogD (pH = 7.4): 2.8949437
• Log P: 2.8964562
• Molar Refractivity: 95.1802 cm^3
• Polarizability: 35.84179 Å^3
• Polar Surface Area: 58.56 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: 2.96
• LOG S: -5.07
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4