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

• ChemBase ID: 840506
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)C
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C17H21N3O3/c1-3-11-4-6-12(7-5-11)15(21)19-13-8-14-16(22)18-10(2)17(23)20(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H,19,21)/t10-,13+,14+/m1/s1
• InChIKey: YJHLCDVMTWSUBI-SWHYSGLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57605785
• LogD (pH = 7.4): 0.57596326
• Log P: 0.5760593
• Molar Refractivity: 85.0158 cm^3
• Polarizability: 32.492634 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -1.61
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2