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

• ChemBase ID: 351388
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(c(nc1C)C)C)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C22H27FN4O2/c1-14-15(2)25-19(16(3)24-14)11-26-12-20-21(13-26)29-22(28)27(20)10-4-5-17-6-8-18(23)9-7-17/h6-9,20-21H,4-5,10-13H2,1-3H3/t20-,21+/m0/s1
• InChIKey: UPOZYFBXXDUOMY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8264363
• LogD (pH = 7.4): 2.1893036
• Log P: 2.1965992
• Molar Refractivity: 107.0405 cm^3
• Polarizability: 41.642002 Å^3
• Polar Surface Area: 58.56 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: 3.38
• LOG S: -2.61
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6