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

• ChemBase ID: 466463
• Molecular Formular: C21H21FN2O4
• Molecular Mass: 384.4008432
• Monoisotopic Mass: 384.14853538
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C21H21FN2O4/c22-16-8-6-14(7-9-16)3-2-10-24-18-12-23(13-19(18)28-21(24)27)20(26)15-4-1-5-17(25)11-15/h1,4-9,11,18-19,25H,2-3,10,12-13H2/t18-,19+/m0/s1
• InChIKey: WVSVOCSMCNVVRE-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2091844
• LogD (pH = 7.4): 3.1932068
• Log P: 3.209392
• Molar Refractivity: 100.412 cm^3
• Polarizability: 38.257584 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5