(3aR,6aR)-2-acetyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 560609
• Molecular Formular: C13H18N4O4
• Molecular Mass: 294.30642
• Monoisotopic Mass: 294.13280508
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C13H18N4O4/c1-8-11(15-21-14-8)5-16-3-10-4-17(9(2)18)7-13(10,6-16)12(19)20/h10H,3-7H2,1-2H3,(H,19,20)/t10-,13-/m1/s1
• InChIKey: CEWPBYSJHSGSKB-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3059747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4928684
• LogD (pH = 7.4): -4.651164
• Log P: -4.4960375
• Molar Refractivity: 72.9814 cm^3
• Polarizability: 27.58446 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.92
• LOG S: -1.87
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3