(3aS,6aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 738522
• Molecular Formular: C17H20F4N2O3
• Molecular Mass: 376.3459128
• Monoisotopic Mass: 376.14100539
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(C(F)(F)F)cc1)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H20F4N2O3/c18-14-5-12(17(19,20)21)2-1-11(14)6-23-8-13-7-22(3-4-24)9-16(13,10-23)15(25)26/h1-2,5,13,24H,3-4,6-10H2,(H,25,26)/t13-,16-/m1/s1
• InChIKey: XFCMQTNWELVJJF-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.442795 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.418262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6373768
• LogD (pH = 7.4): -1.3476961
• Log P: -1.2661695
• Molar Refractivity: 86.7527 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -5.62