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

• ChemBase ID: 697672
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1F)O
• InChI: InChI=1S/C16H20FN3O3/c1-9(21)14-16(23)20-8-11(6-13(20)15(22)19-14)18-7-10-4-2-3-5-12(10)17/h2-5,9,11,13-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,11+,13+,14+/m1/s1
• InChIKey: MKXLLMODRVKRDR-OJDJGZDQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.151875
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9387712
• LogD (pH = 7.4): -1.2076888
• Log P: -0.38553134
• Molar Refractivity: 80.8254 cm^3
• Polarizability: 31.588696 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -0.57
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4