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

• ChemBase ID: 665016
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)COc1c(C)cccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)COc1ccccc1C
• InChI: InChI=1S/C16H19N3O4/c1-10-4-2-3-5-13(10)23-9-14(20)18-11-6-12-16(22)17-7-15(21)19(12)8-11/h2-5,11-12H,6-9H2,1H3,(H,17,22)(H,18,20)/t11-,12+/m1/s1
• InChIKey: AIYWRNAWIASFLX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.585337 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.925696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77454597
• LogD (pH = 7.4): -0.77465916
• Log P: -0.7745445
• Molar Refractivity: 81.2125 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -1.97