5-{[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 706118
• Molecular Formular: C14H17N7O4S
• Molecular Mass: 379.39428
• Monoisotopic Mass: 379.10627306
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nc(no1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H17N7O4S/c15-12(22)13-18-11(25-19-13)6-20-4-5-21(14-16-2-1-3-17-14)10-8-26(23,24)7-9(10)20/h1-3,9-10H,4-8H2,(H2,15,22)/t9-,10+/m0/s1
• InChIKey: IKURFIOWZIXHJL-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183388
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.322332
• LogD (pH = 7.4): -1.3212457
• Log P: -1.3212271
• Molar Refractivity: 91.3842 cm^3
• Polarizability: 34.621094 Å^3
• Polar Surface Area: 148.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -0.33
• LOG S: -2.99
• Polar Surface Area: 148.41 Å^2
• Rotatable Bonds: 4