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

• ChemBase ID: 791315
• Molecular Formular: C15H18F2N2O4S
• Molecular Mass: 360.3762264
• Monoisotopic Mass: 360.09553451
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(cc(c1)F)F)C(=O)O
• Canonical SMILES: Fc1cc(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)cc(c1)F
• InChI: InChI=1S/C15H18F2N2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-2-12(16)4-13(17)3-10/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: MTWAQCMEVVEOMW-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9018385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5391707
• LogD (pH = 7.4): -2.69577
• Log P: -2.5393374
• Molar Refractivity: 82.5753 cm^3
• Polarizability: 32.379097 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -5.03
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3