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

• ChemBase ID: 670289
• Molecular Formular: C16H19F2N3O3
• Molecular Mass: 339.3371664
• Monoisotopic Mass: 339.13944792
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)F)F)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C16H19F2N3O3/c1-8(22)14-16(24)21-7-10(5-13(21)15(23)20-14)19-6-9-2-3-11(17)12(18)4-9/h2-4,8,10,13-14,19,22H,5-7H2,1H3,(H,20,23)/t8-,10-,13-,14+/m0/s1
• InChIKey: MLUKPSSSZNSYRR-UVJIQFMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.731772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0139892
• LogD (pH = 7.4): -1.330266
• Log P: -0.43320918
• Molar Refractivity: 81.0418 cm^3
• Polarizability: 31.357714 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: 0.58
• LOG S: -0.29
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4