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

• ChemBase ID: 738959
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(cc3)N)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C16H24N4O3S/c1-11(2)8-19-5-6-20(14-10-24(22,23)9-13(14)19)16(21)12-3-4-15(17)18-7-12/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H2,17,18)/t13-,14+/m1/s1
• InChIKey: ATKYORUZWQHUPY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(2-methylpropyl)-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-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.84030116
• LogD (pH = 7.4): -0.32016194
• Log P: -0.3095889
• Molar Refractivity: 92.5233 cm^3
• Polarizability: 36.109703 Å^3
• Polar Surface Area: 96.6 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: 0.36
• LOG S: -2.08
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3