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

• ChemBase ID: 361898
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(cc3)N)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(2)7-16(22)20-5-6-21(14-10-26(24,25)9-13(14)20)17(23)12-3-4-15(18)19-8-12/h3-4,8,11,13-14H,5-7,9-10H2,1-2H3,(H2,18,19)/t13-,14+/m1/s1
• InChIKey: NYIQPVYOCNDNMQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-4-(3-methylbutanoyl)-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): -1.0788527
• LogD (pH = 7.4): -0.8977994
• Log P: -0.89487416
• Molar Refractivity: 96.8268 cm^3
• Polarizability: 37.68691 Å^3
• Polar Surface Area: 113.67 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: -0.25
• LOG S: -3.07
• Polar Surface Area: 113.67 Å^2
• Rotatable Bonds: 3