(3aR,6aR)-2-cyclobutanecarbonyl-5-(2,4-difluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 322152
• Molecular Formular: C19H20F2N2O4
• Molecular Mass: 378.3699064
• Monoisotopic Mass: 378.13911357
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O4/c20-13-4-5-14(15(21)6-13)17(25)23-8-12-7-22(16(24)11-2-1-3-11)9-19(12,10-23)18(26)27/h4-6,11-12H,1-3,7-10H2,(H,26,27)/t12-,19-/m1/s1
• InChIKey: OHBBBUVTMHSLDB-CWTRNNRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9555314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28747675
• LogD (pH = 7.4): -1.9192638
• Log P: 1.2647685
• Molar Refractivity: 91.3036 cm^3
• Polarizability: 34.374367 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -2.42
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3