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

• ChemBase ID: 608102
• 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)C)C2)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O3/c1-3-13-17(23)20-9-12(8-14(20)16(22)19-13)18-15(21)11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)/t12-,13-,14-/m0/s1
• InChIKey: XGMHTYNIHCLFRF-IHRRRGAJSA-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-methylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylbenzamide
• Synonyms: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65401167
• LogD (pH = 7.4): 0.65392363
• Log P: 0.654013
• Molar Refractivity: 84.9388 cm^3
• Polarizability: 32.493427 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: -2.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2