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

• ChemBase ID: 486378
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-20-12-17(23)21-11-13(10-15(21)18(20)24)19-16(22)8-5-9-25-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,19,22)/t13-,15+/m1/s1
• InChIKey: DYSRWAWIZSAYAC-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenoxybutanamide
• IUPAC Traditional name: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4-phenoxybutanamide
• Synonyms: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenoxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53861594
• LogD (pH = 7.4): -0.5386159
• Log P: -0.5386159
• Molar Refractivity: 90.5224 cm^3
• Polarizability: 35.32126 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -2.39
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6