(3aR,6aS)-5-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 863000
• Molecular Formular: C18H17FN2O4
• Molecular Mass: 344.3369832
• Monoisotopic Mass: 344.11723525
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1oc(c2c(F)cccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(o1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H17FN2O4/c19-14-4-2-1-3-12(14)15-6-5-11(25-15)7-21-8-13-16(22)20-9-18(13,10-21)17(23)24/h1-6,13H,7-10H2,(H,20,22)(H,23,24)/t13-,18+/m0/s1
• InChIKey: VCZZZPIXEXDGGU-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{[5-(2-fluorophenyl)furan-2-yl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-{[5-(2-fluorophenyl)-2-furyl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.413402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6742632
• LogD (pH = 7.4): -1.6752458
• Log P: -1.6723624
• Molar Refractivity: 86.6678 cm^3
• Polarizability: 34.3706 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.21
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4