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

• ChemBase ID: 706901
• Molecular Formular: C15H16BrN3O4
• Molecular Mass: 382.20924
• Monoisotopic Mass: 381.03241801
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H16BrN3O4/c16-9-3-1-8(2-4-9)13(21)17-10-5-12-14(22)18-11(7-20)15(23)19(12)6-10/h1-4,10-12,20H,5-7H2,(H,17,21)(H,18,22)/t10-,11-,12-/m0/s1
• InChIKey: OPZIPOUEPDZGOE-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.172878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.66009647
• LogD (pH = 7.4): -0.6607366
• Log P: -0.6600881
• Molar Refractivity: 84.5401 cm^3
• Polarizability: 32.512135 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -1.69
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3