(3aS,6aS)-1-[3-(trifluoromethyl)benzenesulfonyl]-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 584756
• Molecular Formular: C13H15F3N2O2S
• Molecular Mass: 320.3306096
• Monoisotopic Mass: 320.08063339
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(N1CC[C@@H]2[C@H]1CNC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2S/c14-13(15,16)10-2-1-3-11(6-10)21(19,20)18-5-4-9-7-17-8-12(9)18/h1-3,6,9,12,17H,4-5,7-8H2/t9-,12+/m0/s1
• InChIKey: OVFNWGRZVZJUQT-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-[3-(trifluoromethyl)benzenesulfonyl]-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-[3-(trifluoromethyl)benzenesulfonyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-{[3-(trifluoromethyl)phenyl]sulfonyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7208649
• LogD (pH = 7.4): -0.96277624
• Log P: 1.4940664
• Molar Refractivity: 71.9588 cm^3
• Polarizability: 27.924858 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -2.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2