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

• ChemBase ID: 565077
• Molecular Formular: C19H22F2N2O4
• Molecular Mass: 380.3857864
• Monoisotopic Mass: 380.15476363
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H22F2N2O4/c20-13-1-2-15(16(21)7-13)17(24)23-9-12-8-22(14-3-5-27-6-4-14)10-19(12,11-23)18(25)26/h1-2,7,12,14H,3-6,8-11H2,(H,25,26)/t12-,19-/m1/s1
• InChIKey: AZNZANRGMWJINW-CWTRNNRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.334824 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0808957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9575264
• LogD (pH = 7.4): -1.9562539
• Log P: -1.9562306
• Molar Refractivity: 93.5077 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.72