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

• ChemBase ID: 789907
• Molecular Formular: C21H20BrN3O3
• Molecular Mass: 442.3058
• Monoisotopic Mass: 441.06880352
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)Cc1ccccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C21H20BrN3O3/c22-15-8-4-7-14(10-15)19(26)23-16-11-18-20(27)24-17(21(28)25(18)12-16)9-13-5-2-1-3-6-13/h1-8,10,16-18H,9,11-12H2,(H,23,26)(H,24,27)/t16-,17+,18-/m0/s1
• InChIKey: SFTRJHWTEFPTIC-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0431418
• LogD (pH = 7.4): 2.0426476
• Log P: 2.0431483
• Molar Refractivity: 107.6154 cm^3
• Polarizability: 41.25911 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: 2.87
• LOG S: -3.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4