(3S,7S,8aS)-3-benzyl-7-{[(2,4-difluorophenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 469462
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C21H21F2N3O2/c22-15-7-6-14(17(23)9-15)11-24-16-10-19-20(27)25-18(21(28)26(19)12-16)8-13-4-2-1-3-5-13/h1-7,9,16,18-19,24H,8,10-12H2,(H,25,27)/t16-,18-,19-/m0/s1
• InChIKey: JRQFKYQNOBAELE-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-benzyl-7-{[(2,4-difluorophenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-benzyl-7-{[(2,4-difluorophenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-benzyl-7-[(2,4-difluorobenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36796874
• LogD (pH = 7.4): 1.3626639
• Log P: 2.0438318
• Molar Refractivity: 99.6983 cm^3
• Polarizability: 38.348415 Å^3
• Polar Surface Area: 61.44 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: 2.71
• LOG S: -1.99
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5