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

• ChemBase ID: 571267
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(cc3)N)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)5-6-20-7-8-21(15-11-25(23,24)10-14(15)20)17(22)13-3-4-16(18)19-9-13/h3-5,9,14-15H,6-8,10-11H2,1-2H3,(H2,18,19)/t14-,15+/m1/s1
• InChIKey: OJKLGTPEIAKUAT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-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): -0.44913587
• LogD (pH = 7.4): -0.19671386
• Log P: -0.192646
• Molar Refractivity: 97.8973 cm^3
• Polarizability: 37.69678 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: 0.87
• LOG S: -2.6
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 3