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

• ChemBase ID: 479695
• Molecular Formular: C19H22F2N2O3
• Molecular Mass: 364.3863864
• Monoisotopic Mass: 364.15984901
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H22F2N2O3/c20-13-5-6-15(16(21)7-13)17(24)23-9-12-8-22(14-3-1-2-4-14)10-19(12,11-23)18(25)26/h5-7,12,14H,1-4,8-11H2,(H,25,26)/t12-,19-/m0/s1
• InChIKey: ISTOLVXVUPGVMG-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.120233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5641426
• LogD (pH = 7.4): -0.56271726
• Log P: -0.5627116
• Molar Refractivity: 91.4454 cm^3
• Polarizability: 34.582523 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: 1.7
• LOG S: -3.31
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3