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

• ChemBase ID: 495283
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cn(nc1)CC)CCCc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-2-24-12-16(10-22-24)11-23-13-18-19(14-23)27-20(26)25(18)9-3-4-15-5-7-17(21)8-6-15/h5-8,10,12,18-19H,2-4,9,11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: UXENOPAKBRFEKB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.038416
• LogD (pH = 7.4): 2.9043195
• Log P: 2.9410298
• Molar Refractivity: 111.754 cm^3
• Polarizability: 38.556377 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -2.01
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6