(3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 795474
• Molecular Formular: C15H15F3N2O3
• Molecular Mass: 328.2864096
• Monoisotopic Mass: 328.10347701
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H15F3N2O3/c16-15(17,18)10-3-1-2-9(4-10)5-20-6-11-12(21)19-7-14(11,8-20)13(22)23/h1-4,11H,5-8H2,(H,19,21)(H,22,23)/t11-,14+/m0/s1
• InChIKey: YSAQNPVPUFWCBW-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-{[3-(trifluoromethyl)phenyl]methyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-1-oxo-5-[3-(trifluoromethyl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2723098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.561807
• LogD (pH = 7.4): -1.5859834
• Log P: -1.561105
• Molar Refractivity: 75.0205 cm^3
• Polarizability: 28.116282 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: 0.75
• LOG S: -2.23
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4