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

• ChemBase ID: 555444
• Molecular Formular: C17H20BrN3O3
• Molecular Mass: 394.263
• Monoisotopic Mass: 393.06880352
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C17H20BrN3O3/c1-2-4-13-17(24)21-9-12(8-14(21)16(23)20-13)19-15(22)10-5-3-6-11(18)7-10/h3,5-7,12-14H,2,4,8-9H2,1H3,(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
• InChIKey: MHROKSKUBPLCRX-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3539064
• LogD (pH = 7.4): 1.3534075
• Log P: 1.353913
• Molar Refractivity: 92.1214 cm^3
• Polarizability: 35.437428 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: 2.51
• LOG S: -2.84
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2