N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase ID: 480824
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c3c(nc(c1)C)cc(cc3C)C)C2
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C
• InChI: InChI=1S/C20H22N4O3/c1-10-4-11(2)18-14(6-12(3)22-15(18)5-10)19(26)23-13-7-16-20(27)21-8-17(25)24(16)9-13/h4-6,13,16H,7-9H2,1-3H3,(H,21,27)(H,23,26)/t13-,16+/m1/s1
• InChIKey: QHSKRFJTBCOMEV-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5,7-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.941657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33576623
• LogD (pH = 7.4): 0.36467865
• Log P: 0.36517256
• Molar Refractivity: 99.4749 cm^3
• Polarizability: 38.92554 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.57
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2