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

• ChemBase ID: 425925
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-3-4-14-18(25)22-9-12(8-15(22)17(24)21-14)20-16(23)11-6-5-10(2)13(19)7-11/h5-7,12,14-15H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,24)/t12-,14-,15-/m0/s1
• InChIKey: LFTHAXSKYIFBHA-QEJZJMRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360868
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2412782
• LogD (pH = 7.4): 1.2408628
• Log P: 1.2412837
• Molar Refractivity: 89.7562 cm^3
• Polarizability: 34.05856 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: 2.29
• LOG S: -2.83
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2