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

• ChemBase ID: 854610
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC
• InChI: InChI=1S/C18H23N3O3/c1-3-11-5-7-12(8-6-11)16(22)19-13-9-15-17(23)20-14(4-2)18(24)21(15)10-13/h5-8,13-15H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,23)/t13-,14-,15-/m0/s1
• InChIKey: RCYHSZHPVRYEFN-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.027054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0985802
• LogD (pH = 7.4): 1.0984908
• Log P: 1.0985817
• Molar Refractivity: 89.5398 cm^3
• Polarizability: 34.327015 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: 1.94
• LOG S: -2.5
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2