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

• ChemBase ID: 648706
• Molecular Formular: C14H19N3O4S
• Molecular Mass: 325.38336
• Monoisotopic Mass: 325.1096271
• SMILES: c1(C(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3NCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C14H19N3O4S/c1-8-5-9(2)16-13(18)12(8)14(19)17-4-3-15-10-6-22(20,21)7-11(10)17/h5,10-11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m0/s1
• InChIKey: UTIQOKJVAGCTRW-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7906744
• LogD (pH = 7.4): -2.0891476
• Log P: -2.066089
• Molar Refractivity: 81.5339 cm^3
• Polarizability: 32.05269 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.44
• LOG S: -1.65
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 1