(3aS,6aR)-N-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 632038
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NCC)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3/c1-2-18-15(21)19-9-13-14(10-19)23-16(22)20(13)8-7-11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: UADQDFGZYARIRC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4611528
• LogD (pH = 7.4): 1.4611528
• Log P: 1.4611528
• Molar Refractivity: 81.4816 cm^3
• Polarizability: 31.289667 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3