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

• ChemBase ID: 459101
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)c1nccnc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C18H20N4O3/c1-24-14-4-2-13(3-5-14)6-9-22-15-11-21(12-16(15)25-18(22)23)17-10-19-7-8-20-17/h2-5,7-8,10,15-16H,6,9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: JRXHELALBQFPDJ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7371033
• LogD (pH = 7.4): 1.7371787
• Log P: 1.7371796
• Molar Refractivity: 91.6334 cm^3
• Polarizability: 35.14738 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -2.88
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4