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

• ChemBase ID: 394328
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCCC(F)(F)F)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)6-3-8-21-10-13-14(11-21)24-15(23)22(13)9-5-12-4-1-2-7-20-12/h1-2,4,7,13-14H,3,5-6,8-11H2/t13-,14+/m0/s1
• InChIKey: DCIDFMLCOHPSPK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75138223
• LogD (pH = 7.4): 2.057824
• Log P: 2.1708295
• Molar Refractivity: 80.5942 cm^3
• Polarizability: 30.993898 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -2.66
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6