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

• ChemBase ID: 370084
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1ccncc1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccncc1
• InChI: InChI=1S/C19H20FN3O2/c20-15-5-3-14(4-6-15)2-1-11-23-17-12-22(13-18(17)25-19(23)24)16-7-9-21-10-8-16/h3-10,17-18H,1-2,11-13H2/t17-,18+/m0/s1
• InChIKey: CBLGUWHRVHPHHN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1220896
• LogD (pH = 7.4): 2.2541037
• Log P: 3.1053364
• Molar Refractivity: 91.831 cm^3
• Polarizability: 35.01364 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -3.75
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5