5-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 450113
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC)c(c(c(=O)[nH]c1)C#N)C
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C16H20N4O4S/c1-3-19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-18-15(21)11(6-17)10(12)2/h7,13-14H,3-5,8-9H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: GPFJBYGPQDFIBW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0124407
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.065051
• LogD (pH = 7.4): -2.3048322
• Log P: -1.9717745
• Molar Refractivity: 90.7366 cm^3
• Polarizability: 35.598907 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.42
• LOG S: -2.22
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 2