1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 485867
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: N1(C(=O)Cc2nonc2C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1nonc1C
• InChI: InChI=1S/C11H16N4O2/c1-7-9(14-17-13-7)4-11(16)15-3-2-8-5-12-6-10(8)15/h8,10,12H,2-6H2,1H3/t8-,10+/m0/s1
• InChIKey: SGSDAPPKJJIZSN-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: (3aS,6aS)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.28697
• LogD (pH = 7.4): -3.9015317
• Log P: -1.0529414
• Molar Refractivity: 61.5471 cm^3
• Polarizability: 23.286364 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -1.41
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2