(3aR,6aS)-5-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase ID: 720053
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1c(c(cc(c1)C(C)C)C(C)C)O)C2
• Canonical SMILES: O=C1N(C)C(=O)[C@@H]2[C@H]1CN(C2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C20H26N2O4/c1-10(2)12-6-13(11(3)4)17(23)14(7-12)20(26)22-8-15-16(9-22)19(25)21(5)18(15)24/h6-7,10-11,15-16,23H,8-9H2,1-5H3/t15-,16+
• InChIKey: JQWFEMAGPXJNBB-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC Traditional name: (3aR,6aS)-5-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• Synonyms: (3aR*,6aS*)-5-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.960531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8993306
• LogD (pH = 7.4): 2.8877733
• Log P: 2.89948
• Molar Refractivity: 98.6462 cm^3
• Polarizability: 37.405056 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: 2.31
• LOG S: -3.21
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3