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

• ChemBase ID: 508487
• Molecular Formular: C18H23F3N2O3
• Molecular Mass: 372.3820296
• Monoisotopic Mass: 372.16607727
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCCC(F)(F)F)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-25-14-5-3-13(4-6-14)7-10-23-15-11-22(9-2-8-18(19,20)21)12-16(15)26-17(23)24/h3-6,15-16H,2,7-12H2,1H3/t15-,16+/m0/s1
• InChIKey: DMMJGWJXNYUDHQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(4,4,4-trifluorobutyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-(4,4,4-trifluorobutyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)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): 1.7577074
• LogD (pH = 7.4): 3.0740254
• Log P: 3.2010074
• Molar Refractivity: 89.7921 cm^3
• Polarizability: 34.378284 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.0
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6