(3aS,6aS)-1-(3,4-difluorobenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 497099
• Molecular Formular: C12H14F2N2O2S
• Molecular Mass: 288.3135664
• Monoisotopic Mass: 288.07440514
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C12H14F2N2O2S/c13-10-2-1-9(5-11(10)14)19(17,18)16-4-3-8-6-15-7-12(8)16/h1-2,5,8,12,15H,3-4,6-7H2/t8-,12+/m0/s1
• InChIKey: KOLADFCWSLKREQ-QPUJVOFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-(3,4-difluorobenzenesulfonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-(3,4-difluorobenzenesulfonyl)-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-[(3,4-difluorophenyl)sulfonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3133094
• LogD (pH = 7.4): -1.5552208
• Log P: 0.9016217
• Molar Refractivity: 66.4179 cm^3
• Polarizability: 26.211147 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1