N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 457282
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)CSc1ccncc1
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)CSc1ccncc1
• InChI: InChI=1S/C15H18N4O3S/c1-18-8-14(21)19-7-10(6-12(19)15(18)22)17-13(20)9-23-11-2-4-16-5-3-11/h2-5,10,12H,6-9H2,1H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: BXVYXAZEIQNWJV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8266735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9093643
• LogD (pH = 7.4): -1.8088969
• Log P: -1.8074077
• Molar Refractivity: 85.3544 cm^3
• Polarizability: 33.13365 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.3
• LOG S: -0.98
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4