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

• ChemBase ID: 646848
• Molecular Formular: C22H23F2N3O3
• Molecular Mass: 415.4331264
• Monoisotopic Mass: 415.17074805
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)F)F)COCc1ccccc1
• Canonical SMILES: O=C1[C@H](COCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O3/c23-17-7-6-15(8-18(17)24)10-25-16-9-20-21(28)26-19(22(29)27(20)11-16)13-30-12-14-4-2-1-3-5-14/h1-8,16,19-20,25H,9-13H2,(H,26,28)/t16-,19-,20-/m0/s1
• InChIKey: MPZKFNFZFFHKRT-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0641071
• LogD (pH = 7.4): 0.6207213
• Log P: 1.5485467
• Molar Refractivity: 105.9868 cm^3
• Polarizability: 40.904846 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: 2.88
• LOG S: -2.41
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7