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

• ChemBase ID: 584790
• Molecular Formular: C18H18FN3O3S
• Molecular Mass: 375.4172232
• Monoisotopic Mass: 375.10529067
• SMILES: N1(C(=O)c2scnc2)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1
• Canonical SMILES: O=C(c1scnc1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3S/c19-13-5-3-12(4-6-13)2-1-7-22-14-9-21(10-15(14)25-18(22)24)17(23)16-8-20-11-26-16/h3-6,8,11,14-15H,1-2,7,9-10H2/t14-,15+/m0/s1
• InChIKey: NRTBHVBIAXGOFK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3041852
• LogD (pH = 7.4): 2.3041894
• Log P: 2.3041897
• Molar Refractivity: 93.4236 cm^3
• Polarizability: 35.533573 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.36
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5