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

• ChemBase ID: 578729
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(n(nc1)CC)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-3-25-14(2)16(10-22-25)11-23-12-18-19(13-23)27-20(26)24(18)9-8-15-4-6-17(21)7-5-15/h4-7,10,18-19H,3,8-9,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: RPQXMDBKKAYAAL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-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): 1.5638444
• LogD (pH = 7.4): 2.6320534
• Log P: 2.6960225
• Molar Refractivity: 112.3027 cm^3
• Polarizability: 38.479694 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.92
• LOG S: -3.45
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5