N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide

• ChemBase ID: 497185
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H21N3O4/c1-10-5-11(3-4-14(10)24-2)6-15(21)19-12-7-13-17(23)18-8-16(22)20(13)9-12/h3-5,12-13H,6-9H2,1-2H3,(H,18,23)(H,19,21)/t12-,13+/m1/s1
• InChIKey: SOJBKPIZEDBGDO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-methoxy-3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.191355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6147803
• LogD (pH = 7.4): -0.6148417
• Log P: -0.61477953
• Molar Refractivity: 86.4355 cm^3
• Polarizability: 33.41234 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.16
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4