(3aR,6aS)-5-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 406874
• Molecular Formular: C14H14ClFN2O2
• Molecular Mass: 296.7245632
• Monoisotopic Mass: 296.0727836
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C14H14ClFN2O2/c1-17-13(19)10-6-18(7-11(10)14(17)20)5-8-2-3-9(16)4-12(8)15/h2-4,10-11H,5-7H2,1H3/t10-,11+
• InChIKey: TYAXPLXUVJGZHA-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-5-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-5-(2-chloro-4-fluorobenzyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.25753
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60494524
• LogD (pH = 7.4): 1.0589379
• Log P: 1.453178
• Molar Refractivity: 72.9758 cm^3
• Polarizability: 28.04536 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -2.44
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2