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

• ChemBase ID: 621724
• Molecular Formular: C22H22BrN3O4
• Molecular Mass: 472.33178
• Monoisotopic Mass: 471.0793682
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C22H22BrN3O4/c1-30-17-7-5-13(6-8-17)9-18-22(29)26-12-16(11-19(26)21(28)25-18)24-20(27)14-3-2-4-15(23)10-14/h2-8,10,16,18-19H,9,11-12H2,1H3,(H,24,27)(H,25,28)/t16-,18-,19-/m0/s1
• InChIKey: WCEFFBDBSRYRAI-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.199757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8854691
• LogD (pH = 7.4): 1.8848673
• Log P: 1.885477
• Molar Refractivity: 114.0786 cm^3
• Polarizability: 43.81247 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -3.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4