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

• ChemBase ID: 838020
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cn(nc1)C(C)C)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)26-12-17(10-23-26)11-24-13-19-20(14-24)28-21(27)25(19)9-3-4-16-5-7-18(22)8-6-16/h5-8,10,12,15,19-20H,3-4,9,11,13-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: HGMBELLAVRLQMX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5032103
• LogD (pH = 7.4): 3.325152
• Log P: 3.3576047
• Molar Refractivity: 116.1728 cm^3
• Polarizability: 40.391438 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: 3.39
• LOG S: -2.47
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6