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

• ChemBase ID: 547257
• Molecular Formular: C23H21BrN4O3
• Molecular Mass: 481.34184
• Monoisotopic Mass: 480.07970255
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)Br)C2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21BrN4O3/c24-15-7-5-13(6-8-15)21(29)26-16-10-20-22(30)27-19(23(31)28(20)12-16)9-14-11-25-18-4-2-1-3-17(14)18/h1-8,11,16,19-20,25H,9-10,12H2,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
• InChIKey: MDSGWPZIVMYNFJ-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.757572
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.141908
• LogD (pH = 7.4): 2.1417413
• Log P: 2.1419103
• Molar Refractivity: 118.7019 cm^3
• Polarizability: 46.3913 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -3.96
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4