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

• ChemBase ID: 330277
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)COCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@H]1C[C@@H](C2)NCc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3/c23-18-9-5-4-8-16(18)11-24-17-10-20-21(27)25-19(22(28)26(20)12-17)14-29-13-15-6-2-1-3-7-15/h1-9,17,19-20,24H,10-14H2,(H,25,27)/t17-,19-,20-/m0/s1
• InChIKey: KPJVIVMGWCIKFX-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.317726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9879627
• LogD (pH = 7.4): 0.7435777
• Log P: 1.5654932
• Molar Refractivity: 105.7704 cm^3
• Polarizability: 41.186996 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: 2.8
• LOG S: -1.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7