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

• ChemBase ID: 313400
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C17H21F2N3O2/c1-9(2)15-17(24)22-8-12(6-14(22)16(23)21-15)20-7-10-3-4-11(18)5-13(10)19/h3-5,9,12,14-15,20H,6-8H2,1-2H3,(H,21,23)/t12-,14-,15+/m0/s1
• InChIKey: OFRIOEQVBUQJNQ-AEGPPILISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.126511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1367348
• LogD (pH = 7.4): 0.5937036
• Log P: 1.2750008
• Molar Refractivity: 84.0749 cm^3
• Polarizability: 32.498013 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -1.02
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3