(2E)-N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-phenylprop-2-enamide

• ChemBase ID: 692507
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](C2)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)CNC2=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c20-14(7-6-11-4-2-1-3-5-11)18-12-8-13-16(22)17-9-15(21)19(13)10-12/h1-7,12-13H,8-10H2,(H,17,22)(H,18,20)/b7-6+/t12-,13-/m0/s1
• InChIKey: KSXZQTFXBWTIHG-XKZLPGLHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.161386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44543898
• LogD (pH = 7.4): -0.44550416
• Log P: -0.4454375
• Molar Refractivity: 80.6254 cm^3
• Polarizability: 30.769325 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.55
• LOG S: -1.37
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3