(3aR,6aS)-5-(1-benzofuran-2-sulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 613087
• Molecular Formular: C15H14N2O6S
• Molecular Mass: 350.34646
• Monoisotopic Mass: 350.05725718
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)S(=O)(=O)c1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C15H14N2O6S/c18-13-10-6-17(8-15(10,7-16-13)14(19)20)24(21,22)12-5-9-3-1-2-4-11(9)23-12/h1-5,10H,6-8H2,(H,16,18)(H,19,20)/t10-,15+/m0/s1
• InChIKey: VAYHBMKNRHYNKD-ZUZCIYMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1-benzofuran-2-sulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(1-benzofuran-2-sulfonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(1-benzofuran-2-ylsulfonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9331355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.925076
• LogD (pH = 7.4): -3.5474596
• Log P: -0.3513018
• Molar Refractivity: 80.5498 cm^3
• Polarizability: 33.276245 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -3.28
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 2