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

• ChemBase ID: 678916
• Molecular Formular: C16H18FN3O4
• Molecular Mass: 335.3302232
• Monoisotopic Mass: 335.12813429
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H18FN3O4/c1-8-2-3-9(4-11(8)17)14(22)18-10-5-13-15(23)19-12(7-21)16(24)20(13)6-10/h2-4,10,12-13,21H,5-7H2,1H3,(H,18,22)(H,19,23)/t10-,12-,13-/m0/s1
• InChIKey: VOUZAPNXKBWOHC-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7727355
• LogD (pH = 7.4): -0.7741334
• Log P: -0.7727174
• Molar Refractivity: 82.1749 cm^3
• Polarizability: 31.092587 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.28
• LOG S: -1.67
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3