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

• ChemBase ID: 720358
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-15(8-4-7-12-5-2-1-3-6-12)19-13-9-14-17(23)18-10-16(22)20(14)11-13/h1-7,13-14H,8-11H2,(H,18,23)(H,19,21)/b7-4+/t13-,14+/m1/s1
• InChIKey: HUJJMQVKDVSPTH-KMEUXCNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.283978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36061463
• LogD (pH = 7.4): -0.36066422
• Log P: -0.36061397
• Molar Refractivity: 85.2497 cm^3
• Polarizability: 32.605843 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -1.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4