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

• ChemBase ID: 328829
• 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)c(c(cc3)C)C)C2
• Canonical SMILES: Cc1cc(C(=O)N[C@@H]2C[C@@H]3N(C2)C(=O)CNC3=O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O3/c1-10-4-5-14-15(6-11(2)22-18(14)12(10)3)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: ZNEVBCQSNPTAGM-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.01778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35517102
• LogD (pH = 7.4): 0.3649524
• Log P: 0.36517256
• Molar Refractivity: 99.4749 cm^3
• Polarizability: 38.926582 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: 1.94
• LOG S: -3.53
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2