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

• ChemBase ID: 615966
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1ccccc1)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-26-17-9-7-15(8-10-17)11-12-23-18-13-22(14-19(18)27-21(23)25)20(24)16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: VIJHAILWFXBBBU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7680154
• LogD (pH = 7.4): 2.7680156
• Log P: 2.7680156
• Molar Refractivity: 100.0769 cm^3
• Polarizability: 38.617504 Å^3
• Polar Surface Area: 59.08 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: 1.7
• LOG S: -3.32
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5