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

• ChemBase ID: 837984
• Molecular Formular: C18H17ClFN3O2
• Molecular Mass: 361.7978832
• Monoisotopic Mass: 361.0993327
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1ncc(cc1)Cl)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H17ClFN3O2/c19-13-3-6-17(21-9-13)22-10-15-16(11-22)25-18(24)23(15)8-7-12-1-4-14(20)5-2-12/h1-6,9,15-16H,7-8,10-11H2/t15-,16+/m0/s1
• InChIKey: XRKSNLQLSLKQRB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.838931
• LogD (pH = 7.4): 3.8590076
• Log P: 3.8592699
• Molar Refractivity: 92.3483 cm^3
• Polarizability: 35.105614 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -5.18
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4