N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide

• ChemBase ID: 332010
• Molecular Formular: C15H15F2N3O4
• Molecular Mass: 339.2941064
• Monoisotopic Mass: 339.10306242
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(cc(c1)F)F)C2)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H15F2N3O4/c16-8-1-7(2-9(17)3-8)13(22)18-10-4-12-14(23)19-11(6-21)15(24)20(12)5-10/h1-3,10-12,21H,4-6H2,(H,18,22)(H,19,23)/t10-,11-,12-/m0/s1
• InChIKey: GVGCYPMWCVIDCA-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide
• Synonyms: 3,5-difluoro-N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1435262
• LogD (pH = 7.4): -1.1504492
• Log P: -1.1434369
• Molar Refractivity: 77.3501 cm^3
• Polarizability: 29.166138 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -1.6
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3