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

• ChemBase ID: 737015
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2cc(ccc2)C)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-13-4-2-7-15(8-13)18(24)22-10-16-9-21(17(23)14-5-3-6-14)11-20(16,12-22)19(25)26/h2,4,7-8,14,16H,3,5-6,9-12H2,1H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: CWLNHTMJTJEGPW-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1661716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14201443
• LogD (pH = 7.4): -1.5634135
• Log P: 1.4927859
• Molar Refractivity: 95.912 cm^3
• Polarizability: 36.601353 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: 1.11
• LOG S: -2.75
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3