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

• ChemBase ID: 662624
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(C)cccc3)C1)CN(C2)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H26N2O4/c1-14-6-2-5-9-17(14)19(25)23-11-16-10-22(12-21(16,13-23)20(26)27)18(24)15-7-3-4-8-15/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: CMYQSRVAIPOSPK-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2195115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6370896
• LogD (pH = 7.4): -1.0827507
• Log P: 1.9373547
• Molar Refractivity: 100.513 cm^3
• Polarizability: 38.43598 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: 1.67
• LOG S: -3.33
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3