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

• ChemBase ID: 715689
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)C
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-8-15(25)22-7-11(6-12(22)14(24)20-8)21-13(23)9-2-4-10(5-3-9)16(17,18)19/h2-5,8,11-12H,6-7H2,1H3,(H,20,24)(H,21,23)/t8-,11-,12-/m0/s1
• InChIKey: QGUJPRYEZNXEJB-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.824627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49591568
• LogD (pH = 7.4): 0.495773
• Log P: 0.4959177
• Molar Refractivity: 81.3473 cm^3
• Polarizability: 30.184406 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -2.43
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2