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

• ChemBase ID: 702537
• Molecular Formular: C16H18BrN3O4
• Molecular Mass: 396.23582
• Monoisotopic Mass: 395.04806807
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)[C@H](O)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C16H18BrN3O4/c1-8(21)13-16(24)20-7-11(6-12(20)15(23)19-13)18-14(22)9-2-4-10(17)5-3-9/h2-5,8,11-13,21H,6-7H2,1H3,(H,18,22)(H,19,23)/t8-,11+,12+,13+/m1/s1
• InChIKey: LIJBDIDPNJPXKA-YJRXYDGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.21831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.24352065
• LogD (pH = 7.4): -0.24409725
• Log P: -0.2435131
• Molar Refractivity: 88.9589 cm^3
• Polarizability: 34.32031 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: 0.81
• LOG S: -2.29
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3