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

• ChemBase ID: 513119
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-15(2)12-20-24(30)27-14-19(13-21(27)23(29)26-20)25-22(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15,19-21H,12-14H2,1-2H3,(H,25,28)(H,26,29)/t19-,20-,21-/m0/s1
• InChIKey: ZZOQHJSRRCEWCZ-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.190954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5194037
• LogD (pH = 7.4): 2.5193424
• Log P: 2.5194046
• Molar Refractivity: 114.1834 cm^3
• Polarizability: 45.320442 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -4.08
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4