(3aR,6aS)-1-oxo-5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 574164
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc(oc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1coc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c21-14-13-7-20(10-17(13,9-18-14)16(22)23)6-12-8-24-15(19-12)11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,18,21)(H,22,23)/t13-,17+/m0/s1
• InChIKey: HSNOKXROIFNPPI-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.3874025
• LogD (pH = 7.4): -2.4241898
• Log P: -2.386818
• Molar Refractivity: 94.3356 cm^3
• Polarizability: 33.142467 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3480315
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.32
• LOG S: -3.17
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6