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

• ChemBase ID: 836096
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(ccc1)C)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-4-2-6-18(23-15)12-24-13-19-20(14-24)27-21(26)25(19)11-3-5-16-7-9-17(22)10-8-16/h2,4,6-10,19-20H,3,5,11-14H2,1H3/t19-,20+/m0/s1
• InChIKey: WEUHMDBNJZJUAI-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-[(6-methylpyridin-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-[(6-methylpyridin-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-[(6-methyl-2-pyridinyl)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): 2.59457
• LogD (pH = 7.4): 3.1374855
• Log P: 3.1515315
• Molar Refractivity: 100.0144 cm^3
• Polarizability: 38.992325 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -3.23
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6