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

• ChemBase ID: 472627
• Molecular Formular: C15H16BrN3O3
• Molecular Mass: 366.20984
• Monoisotopic Mass: 365.03750339
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C15H16BrN3O3/c1-8-15(22)19-7-11(6-12(19)14(21)17-8)18-13(20)9-2-4-10(16)5-3-9/h2-5,8,11-12H,6-7H2,1H3,(H,17,21)(H,18,20)/t8-,11-,12-/m0/s1
• InChIKey: FKWREZSDPJPUHF-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.611366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38681868
• LogD (pH = 7.4): 0.3865854
• Log P: 0.38682184
• Molar Refractivity: 82.9964 cm^3
• Polarizability: 31.809193 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -1.94
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2