3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 579998
• Molecular Formular: C15H18F3N3O3S
• Molecular Mass: 377.3819296
• Monoisotopic Mass: 377.10209711
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CNC2)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CNC2)NCC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3S/c16-15(17,18)9-20-14(22)10-2-1-3-13(4-10)25(23,24)21-7-11-5-19-6-12(11)8-21/h1-4,11-12,19H,5-9H2,(H,20,22)/t11-,12+
• InChIKey: ZJZADHPXHMBLBM-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylsulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9945679
• LogD (pH = 7.4): -2.882258
• Log P: 0.24581632
• Molar Refractivity: 85.7493 cm^3
• Polarizability: 32.703724 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -3.16
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4