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

• ChemBase ID: 847183
• Molecular Formular: C22H21F2N3O4
• Molecular Mass: 429.4166464
• Monoisotopic Mass: 429.15001261
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)F)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C22H21F2N3O4/c1-31-15-5-2-12(3-6-15)8-18-22(30)27-11-14(10-19(27)21(29)26-18)25-20(28)16-9-13(23)4-7-17(16)24/h2-7,9,14,18-19H,8,10-11H2,1H3,(H,25,28)(H,26,29)/t14-,18-,19-/m0/s1
• InChIKey: JFYOFJZETXBXEK-JVPBZIDWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.664718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4021019
• LogD (pH = 7.4): 1.4000429
• Log P: 1.4021282
• Molar Refractivity: 106.8886 cm^3
• Polarizability: 40.458897 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.03
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4