N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(difluoromethoxy)benzamide

• ChemBase ID: 566478
• Molecular Formular: C16H17F2N3O4
• Molecular Mass: 353.3206864
• Monoisotopic Mass: 353.11871248
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1ccc(OC(F)F)cc1)C2
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)F
• InChI: InChI=1S/C16H17F2N3O4/c1-20-8-13(22)21-7-10(6-12(21)15(20)24)19-14(23)9-2-4-11(5-3-9)25-16(17)18/h2-5,10,12,16H,6-8H2,1H3,(H,19,23)/t10-,12-/m0/s1
• InChIKey: UBFBLUNDKFJWNW-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(difluoromethoxy)benzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-(difluoromethoxy)benzamide
• Synonyms: 4-(difluoromethoxy)-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04206778
• LogD (pH = 7.4): 0.042068005
• Log P: 0.042068016
• Molar Refractivity: 82.2485 cm^3
• Polarizability: 31.083725 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -2.45
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3