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

• ChemBase ID: 524727
• Molecular Formular: C14H16ClN3O3S
• Molecular Mass: 341.81314
• Monoisotopic Mass: 341.06009007
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C14H16ClN3O3S/c1-2-9-14(21)18-6-7(5-10(18)12(19)17-9)16-13(20)11-8(15)3-4-22-11/h3-4,7,9-10H,2,5-6H2,1H3,(H,16,20)(H,17,19)/t7-,9-,10-/m0/s1
• InChIKey: ZYWCDIZNLZIPQM-HGNGGELXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.035569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65750647
• LogD (pH = 7.4): 0.6566283
• Log P: 0.6575177
• Molar Refractivity: 81.5923 cm^3
• Polarizability: 31.460234 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: 0.75
• LOG S: -2.33
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2