(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(2,5-difluorophenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 818044
• Molecular Formular: C22H23F2N3O3
• Molecular Mass: 415.4331264
• Monoisotopic Mass: 415.17074805
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)F)F)COCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1)F
• InChI: InChI=1S/C22H23F2N3O3/c23-16-6-7-18(24)15(8-16)10-25-17-9-20-21(28)26-19(22(29)27(20)11-17)13-30-12-14-4-2-1-3-5-14/h1-8,17,19-20,25H,9-13H2,(H,26,28)/t17-,19-,20-/m0/s1
• InChIKey: DJOQHAXJIFYIAD-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(2,5-difluorophenyl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-{[(2,5-difluorophenyl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-[(2,5-difluorobenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6945715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64255434
• LogD (pH = 7.4): 1.0803611
• Log P: 1.5999914
• Molar Refractivity: 105.9868 cm^3
• Polarizability: 40.907196 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -2.3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7