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

• ChemBase ID: 843619
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1occc1)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)c1ccco1
• InChI: InChI=1S/C13H16N2O6S/c1-22(19,20)15-6-9-5-14(7-13(9,8-15)12(17)18)11(16)10-3-2-4-21-10/h2-4,9H,5-8H2,1H3,(H,17,18)/t9-,13-/m0/s1
• InChIKey: OIOFBRQRZLIBTF-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8779263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.316693
• LogD (pH = 7.4): -4.9145703
• Log P: -1.6897148
• Molar Refractivity: 74.8625 cm^3
• Polarizability: 29.41449 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -2.73
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2