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

• ChemBase ID: 737565
• Molecular Formular: C15H17F3N2O3
• Molecular Mass: 330.3022896
• Monoisotopic Mass: 330.11912707
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(OC(F)(F)F)cccc1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)23-12-4-2-1-3-10(12)6-20-7-11-5-19-8-14(11,9-20)13(21)22/h1-4,11,19H,5-9H2,(H,21,22)/t11-,14-/m0/s1
• InChIKey: OGXYTOYZHIATPU-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5926168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4309043
• LogD (pH = 7.4): -0.32340947
• Log P: -0.25603974
• Molar Refractivity: 72.0459 cm^3
• Polarizability: 29.06532 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -4.46
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4