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

• ChemBase ID: 501922
• Molecular Formular: C21H19F2N3O3
• Molecular Mass: 399.3906664
• Monoisotopic Mass: 399.13944792
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(cc(c1)F)F)C2)Cc1ccccc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C21H19F2N3O3/c22-14-7-13(8-15(23)9-14)19(27)24-16-10-18-20(28)25-17(21(29)26(18)11-16)6-12-4-2-1-3-5-12/h1-5,7-9,16-18H,6,10-11H2,(H,24,27)(H,25,28)/t16-,17+,18-/m0/s1
• InChIKey: FMRMLVQXXREAMK-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.717668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5597761
• LogD (pH = 7.4): 1.5579529
• Log P: 1.5597994
• Molar Refractivity: 100.4254 cm^3
• Polarizability: 37.903336 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4