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

• ChemBase ID: 685680
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)CC)C2)CSCc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-2-16-8-10-18(11-9-16)22(28)25-19-12-21-23(29)26-20(24(30)27(21)13-19)15-31-14-17-6-4-3-5-7-17/h3-11,19-21H,2,12-15H2,1H3,(H,25,28)(H,26,29)/t19-,20-,21-/m0/s1
• InChIKey: PPRBYCNCEBRMIM-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.960957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.632314
• LogD (pH = 7.4): 2.6322098
• Log P: 2.6323156
• Molar Refractivity: 122.0549 cm^3
• Polarizability: 46.95965 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -4.63
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6