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

• ChemBase ID: 417528
• Molecular Formular: C15H16F2N2O3
• Molecular Mass: 310.2959464
• Monoisotopic Mass: 310.11289882
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)F)F)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C15H16F2N2O3/c1-18-5-9-6-19(8-15(9,7-18)14(21)22)13(20)11-3-2-10(16)4-12(11)17/h2-4,9H,5-8H2,1H3,(H,21,22)/t9-,15-/m0/s1
• InChIKey: IXJFYKVCXUELQX-VFZGTOFNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8684318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9178852
• LogD (pH = 7.4): -1.9213386
• Log P: -1.917429
• Molar Refractivity: 75.0322 cm^3
• Polarizability: 28.012812 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -2.94
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2