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

• ChemBase ID: 508780
• Molecular Formular: C15H20ClN3O4S
• Molecular Mass: 373.855
• Monoisotopic Mass: 373.08630482
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C15H20ClN3O4S/c1-8-12(14(20)17-9(2)13(8)16)15(21)19-5-4-18(3)10-6-24(22,23)7-11(10)19/h10-11H,4-7H2,1-3H3,(H,17,20)/t10-,11+/m1/s1
• InChIKey: JYYCBKKRSYMQLY-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2918361
• LogD (pH = 7.4): -1.1781887
• Log P: -1.1744446
• Molar Refractivity: 91.5448 cm^3
• Polarizability: 35.78018 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.5
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1