(3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 519165
• Molecular Formular: C15H17FN2O3
• Molecular Mass: 292.3054832
• Monoisotopic Mass: 292.12232063
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1cc(c(cc1)C)F)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)F)C)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H17FN2O3/c1-9-2-3-10(4-12(9)16)6-18-8-15(14(20)21)7-17-5-11(15)13(18)19/h2-4,11,17H,5-8H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: OHLDTVQPDVLZCK-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-fluoro-4-methylphenyl)methyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-fluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.102579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.687865
• LogD (pH = 7.4): -1.6867361
• Log P: -1.6865845
• Molar Refractivity: 73.9064 cm^3
• Polarizability: 28.359125 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.62
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3