N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

• ChemBase ID: 856804
• Molecular Formular: C16H15F4N3O4
• Molecular Mass: 389.3016128
• Monoisotopic Mass: 389.09986886
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H15F4N3O4/c17-10-2-1-7(3-9(10)16(18,19)20)13(25)21-8-4-12-14(26)22-11(6-24)15(27)23(12)5-8/h1-3,8,11-12,24H,4-6H2,(H,21,25)(H,22,26)/t8-,11+,12-/m0/s1
• InChIKey: FNRJKOADELFAKP-AXTRIDKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104955
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4083861
• LogD (pH = 7.4): -0.41579807
• Log P: -0.40829033
• Molar Refractivity: 83.1074 cm^3
• Polarizability: 30.777002 Å^3
• Polar Surface Area: 98.74 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: 0.89
• LOG S: -2.05
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3