(3aR,6aR)-2-cyclopentyl-5-[(2,4-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 817592
• Molecular Formular: C19H24F2N2O2
• Molecular Mass: 350.4028664
• Monoisotopic Mass: 350.18058446
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H24F2N2O2/c20-15-6-5-13(17(21)7-15)8-22-9-14-10-23(16-3-1-2-4-16)12-19(14,11-22)18(24)25/h5-7,14,16H,1-4,8-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: PVRUJAIMMCAQTA-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-[(2,4-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-[(2,4-difluorophenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-(2,4-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6556616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.983446
• LogD (pH = 7.4): 0.026232176
• Log P: 0.0788079
• Molar Refractivity: 91.1163 cm^3
• Polarizability: 35.019314 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -6.66
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4