(3aS,6aS)-1-oxo-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 852344
• Molecular Formular: C15H15F3N2O3
• Molecular Mass: 328.2864096
• Monoisotopic Mass: 328.10347701
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1cc(C(F)(F)F)ccc1)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2cccc(c2)C(F)(F)F)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H15F3N2O3/c16-15(17,18)10-3-1-2-9(4-10)6-20-8-14(13(22)23)7-19-5-11(14)12(20)21/h1-4,11,19H,5-8H2,(H,22,23)/t11-,14-/m0/s1
• InChIKey: RHVIUYXQWNRRMB-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-{[3-(trifluoromethyl)phenyl]methyl}-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-1-oxo-2-[3-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2789893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4668496
• LogD (pH = 7.4): -1.4650102
• Log P: -1.4648724
• Molar Refractivity: 74.6225 cm^3
• Polarizability: 28.116222 Å^3
• Polar Surface Area: 69.64 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: 1.57
• LOG S: -2.94
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3