N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide

• ChemBase ID: 678208
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)C(Nc1ccc(cc1)C)(C)C)C2
• Canonical SMILES: Cc1ccc(cc1)NC(C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-4-6-12(7-5-11)21-18(2,3)17(25)20-13-8-14-16(24)19-9-15(23)22(14)10-13/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,24)(H,20,25)/t13-,14-/m0/s1
• InChIKey: UOXXJJTXBREKAD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• Synonyms: N~1~-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-N~2~-(4-methylphenyl)alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341374
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14310235
• LogD (pH = 7.4): -0.14261578
• Log P: -0.14256498
• Molar Refractivity: 94.1503 cm^3
• Polarizability: 35.69383 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.82
• LOG S: -1.47
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4