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

• ChemBase ID: 572071
• Molecular Formular: C14H21F3N2O2
• Molecular Mass: 306.3239496
• Monoisotopic Mass: 306.15551258
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)CCCC(F)(F)F)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C14H21F3N2O2/c15-14(16,17)6-3-7-18-8-11-12(9-18)21-13(20)19(11)10-4-1-2-5-10/h10-12H,1-9H2/t11-,12+/m0/s1
• InChIKey: JTUJTMTWSXRBQO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2388448
• LogD (pH = 7.4): 2.5683877
• Log P: 2.700246
• Molar Refractivity: 70.3745 cm^3
• Polarizability: 27.143845 Å^3
• Polar Surface Area: 32.78 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: 2.48
• LOG S: -2.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4