(3aR,6aR)-2-(2,3-difluorobenzoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 620178
• Molecular Formular: C15H16F2N2O5S
• Molecular Mass: 374.3597464
• Monoisotopic Mass: 374.07479906
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c(F)ccc3)F)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C15H16F2N2O5S/c1-25(23,24)19-6-9-5-18(7-15(9,8-19)14(21)22)13(20)10-3-2-4-11(16)12(10)17/h2-4,9H,5-8H2,1H3,(H,21,22)/t9-,15-/m1/s1
• InChIKey: DFMNXEIXCMQVJR-RFAUZJTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.589117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3704154
• LogD (pH = 7.4): -3.8113651
• Log P: -0.46455762
• Molar Refractivity: 82.9044 cm^3
• Polarizability: 32.005497 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.91
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2