N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 537791
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](NC(=O)c1c3OCCc3ccc1)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C16H17N3O4/c20-13-7-17-16(22)12-6-10(8-19(12)13)18-15(21)11-3-1-2-9-4-5-23-14(9)11/h1-3,10,12H,4-8H2,(H,17,22)(H,18,21)/t10-,12-/m0/s1
• InChIKey: SIWNNOHMCYPUHK-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.753544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.06848
• LogD (pH = 7.4): -1.0686482
• Log P: -1.0684777
• Molar Refractivity: 80.6525 cm^3
• Polarizability: 30.664818 Å^3
• Polar Surface Area: 87.74 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: -2.32
• LOG S: -0.83
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2