(3aR,6aR)-2-benzoyl-5-cyclopentanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 656152
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccccc2)CN(C1)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H24N2O4/c23-17(14-6-2-1-3-7-14)21-10-16-11-22(13-20(16,12-21)19(25)26)18(24)15-8-4-5-9-15/h1-3,6-7,15-16H,4-5,8-13H2,(H,25,26)/t16-,20-/m0/s1
• InChIKey: QYBJJVKVUFDOBW-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1463923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.054356754
• LogD (pH = 7.4): -1.6452926
• Log P: 1.4239333
• Molar Refractivity: 95.4718 cm^3
• Polarizability: 36.675972 Å^3
• Polar Surface Area: 77.92 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: 1.21
• LOG S: -2.83
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3