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

• ChemBase ID: 345952
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H23N3O4S/c1-11(2)8-18-5-6-19(14-10-24(22,23)9-13(14)18)16(21)12-3-4-15(20)17-7-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: KCWGIWIACMSHDQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.55043
• LogD (pH = 7.4): -1.048837
• Log P: -1.036361
• Molar Refractivity: 90.3966 cm^3
• Polarizability: 35.71189 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -2.39
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 3