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

• ChemBase ID: 784679
• Molecular Formular: C18H20FN3O2S
• Molecular Mass: 361.4337032
• Monoisotopic Mass: 361.12602612
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nccs1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccs1
• InChI: InChI=1S/C18H20FN3O2S/c19-14-5-3-13(4-6-14)2-1-8-22-15-10-21(11-16(15)24-18(22)23)12-17-20-7-9-25-17/h3-7,9,15-16H,1-2,8,10-12H2/t15-,16+/m0/s1
• InChIKey: OIJZGJCXVHHNLT-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6045587
• LogD (pH = 7.4): 2.8833072
• Log P: 2.888321
• Molar Refractivity: 92.6374 cm^3
• Polarizability: 35.960026 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: 2.78
• LOG S: -0.84
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6