(3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase ID: 514032
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)Nc1c3nc(ccc3ccc1)C)C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H18N4O3/c1-10-6-7-11-4-3-5-14(15(11)19-10)20-18(25)22-8-12-13(9-22)17(24)21(2)16(12)23/h3-7,12-13H,8-9H2,1-2H3,(H,20,25)/t12-,13+
• InChIKey: NDUOIWHALPUTFV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aR,6aS)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• Synonyms: (3aR*,6aS*)-5-methyl-N-(2-methylquinolin-8-yl)-4,6-dioxohexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.764389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39182827
• LogD (pH = 7.4): 0.4053826
• Log P: 0.4055765
• Molar Refractivity: 91.2578 cm^3
• Polarizability: 35.60334 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.0
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 1