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

• ChemBase ID: 701309
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1nc(on1)c1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1noc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-2-8-23-12-19(18(25)26)11-22(9-14(19)17(23)24)10-15-20-16(27-21-15)13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: SJRPTTQHYAAIRZ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-1-oxo-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.494028
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0959275
• LogD (pH = 7.4): -1.3076847
• Log P: -1.1009314
• Molar Refractivity: 108.3346 cm^3
• Polarizability: 37.558834 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.78
• LOG S: -4.26
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6