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

• ChemBase ID: 682559
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H22FN3O3/c1-13-7-8-15(10-17(13)23)20(27)24-16-11-19-21(28)25-18(22(29)26(19)12-16)9-14-5-3-2-4-6-14/h2-8,10,16,18-19H,9,11-12H2,1H3,(H,24,27)(H,25,28)/t16-,18+,19-/m0/s1
• InChIKey: AJEZKVWEHKLRQU-UHOSZYNNSA-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-fluoro-4-methylbenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-fluoro-4-methylbenzamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.367962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9305135
• LogD (pH = 7.4): 1.930105
• Log P: 1.9305189
• Molar Refractivity: 105.2502 cm^3
• Polarizability: 39.917236 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: 2.65
• LOG S: -3.03
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4