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

• ChemBase ID: 840132
• Molecular Formular: C18H19F4N3O3
• Molecular Mass: 401.3553728
• Monoisotopic Mass: 401.13625436
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)C(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C(F)(F)F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H19F4N3O3/c1-8(2)14-17(28)25-7-10(6-13(25)16(27)24-14)23-15(26)9-3-4-12(19)11(5-9)18(20,21)22/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,23,26)(H,24,27)/t10-,13-,14-/m0/s1
• InChIKey: SRXHVBSREYJZSP-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5260838
• LogD (pH = 7.4): 1.5236799
• Log P: 1.5261148
• Molar Refractivity: 90.5593 cm^3
• Polarizability: 33.636436 Å^3
• Polar Surface Area: 78.51 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: 2.76
• LOG S: -3.64
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2