(3aS,6aS)-2-(2-methoxyacetyl)-5-[(3,4,5-trifluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 624405
• Molecular Formular: C17H19F3N2O4
• Molecular Mass: 372.3389696
• Monoisotopic Mass: 372.12969176
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1cc(c(c(c1)F)F)F)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(F)c(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C17H19F3N2O4/c1-26-7-14(23)22-6-11-5-21(8-17(11,9-22)16(24)25)4-10-2-12(18)15(20)13(19)3-10/h2-3,11H,4-9H2,1H3,(H,24,25)/t11-,17-/m0/s1
• InChIKey: GGPYNWCYIGABPD-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyacetyl)-5-[(3,4,5-trifluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyacetyl)-5-[(3,4,5-trifluorophenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(methoxyacetyl)-5-(3,4,5-trifluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9835844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.06056
• LogD (pH = 7.4): -2.229792
• Log P: -2.060945
• Molar Refractivity: 85.6441 cm^3
• Polarizability: 32.4115 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5