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

• ChemBase ID: 544210
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(F)ccc1)[C@@H](O)C
• Canonical SMILES: Fc1cccc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C16H20FN3O3/c1-9(21)14-16(23)20-8-12(6-13(20)15(22)19-14)18-7-10-3-2-4-11(17)5-10/h2-5,9,12-14,18,21H,6-8H2,1H3,(H,19,22)/t9-,12-,13-,14+/m0/s1
• InChIKey: ZVWNSQSOORZJHF-NZPIUUIZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167627
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2611754
• LogD (pH = 7.4): -1.627423
• Log P: -0.5696362
• Molar Refractivity: 80.8254 cm^3
• Polarizability: 31.588821 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: 0.02
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4