(3aS,6aS)-2-(furan-3-carbonyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 359753
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: [C@]12([C@@H](CN(C(=O)c3cocc3)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)c1ccoc1
• InChI: InChI=1S/C13H16N2O6S/c1-22(19,20)15-5-10-4-14(7-13(10,8-15)12(17)18)11(16)9-2-3-21-6-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: YBPSPKOSAFWGQM-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(furan-3-carbonyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(furan-3-carbonyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-furoyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -4.84716
• Log P: -1.6097159
• Molar Refractivity: 74.985 cm^3
• Polarizability: 29.411331 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.852583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2611463

供应商提供(Chembridge)

• Log P: -0.38
• LOG S: -2.58
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1