(3aS,6aS)-2-(4-chloro-3-fluorobenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 711784
• Molecular Formular: C19H22ClFN2O3
• Molecular Mass: 380.8409832
• Monoisotopic Mass: 380.13029847
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(c(cc1)Cl)F)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc(c(c1)F)Cl)C1CCCC1
• InChI: InChI=1S/C19H22ClFN2O3/c20-15-6-5-12(7-16(15)21)17(24)23-9-13-8-22(14-3-1-2-4-14)10-19(13,11-23)18(25)26/h5-7,13-14H,1-4,8-11H2,(H,25,26)/t13-,19-/m0/s1
• InChIKey: JQXMBIKKRJNYKB-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(4-chloro-3-fluorobenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(4-chloro-3-fluorobenzoyl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(4-chloro-3-fluorobenzoyl)-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1042676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.102746606
• LogD (pH = 7.4): -0.101370916
• Log P: -0.101366475
• Molar Refractivity: 96.0338 cm^3
• Polarizability: 36.784348 Å^3
• Polar Surface Area: 60.85 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: 2.93
• LOG S: -4.48
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3