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

• ChemBase ID: 662623
• Molecular Formular: C17H20BrN3O3
• Molecular Mass: 394.263
• Monoisotopic Mass: 393.06880352
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)C(C)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C17H20BrN3O3/c1-9(2)14-17(24)21-8-12(7-13(21)16(23)20-14)19-15(22)10-3-5-11(18)6-4-10/h3-6,9,12-14H,7-8H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
• InChIKey: YERQILTULQFOGK-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-bromobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-bromobenzamide
• Synonyms: 4-bromo-N-[(3S,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.667583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2743143
• LogD (pH = 7.4): 1.2741094
• Log P: 1.274317
• Molar Refractivity: 91.992 cm^3
• Polarizability: 35.437225 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: 2.38
• LOG S: -2.83
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2