(3aR,6aS)-1-oxo-5-(3-phenylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 350629
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c3ccccc3)ccc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)c1cccc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H18N2O4/c23-17-16-10-22(12-20(16,11-21-17)19(25)26)18(24)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,16H,10-12H2,(H,21,23)(H,25,26)/t16-,20+/m0/s1
• InChIKey: LBMRTXOTJYJSQB-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-(3-phenylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-(3-phenylbenzoyl)-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(biphenyl-3-ylcarbonyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9489605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.266428
• LogD (pH = 7.4): -1.8954935
• Log P: 1.2921187
• Molar Refractivity: 94.5121 cm^3
• Polarizability: 37.256584 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -2.19
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3