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

• ChemBase ID: 713926
• Molecular Formular: C16H16F3N3O4
• Molecular Mass: 371.3111496
• Monoisotopic Mass: 371.10929067
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F)O
• InChI: InChI=1S/C16H16F3N3O4/c1-6(23)13-16(26)22-5-7(2-12(22)15(25)21-13)20-14(24)8-3-10(18)11(19)4-9(8)17/h3-4,6-7,12-13,23H,2,5H2,1H3,(H,20,24)(H,21,25)/t6-,7+,12+,13+/m1/s1
• InChIKey: HIDNMDIPSGYKEO-GETAHOEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• Synonyms: 2,4,5-trifluoro-N-{(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791537
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.58435655
• LogD (pH = 7.4): -0.5994355
• Log P: -0.5841599
• Molar Refractivity: 81.9853 cm^3
• Polarizability: 30.81742 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: -2.39
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3