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

• ChemBase ID: 459756
• Molecular Formular: C16H16N4O5S
• Molecular Mass: 376.38704
• Monoisotopic Mass: 376.08414063
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nocc3)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nocc1)c1ccccn1
• InChI: InChI=1S/C16H16N4O5S/c21-15(11-3-1-2-5-17-11)19-6-7-20(16(22)12-4-8-25-18-12)14-10-26(23,24)9-13(14)19/h1-5,8,13-14H,6-7,9-10H2/t13-,14+/m1/s1
• InChIKey: QNQPOBFHSAYBBA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1,2-oxazole-3-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-isoxazolylcarbonyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.102124
• LogD (pH = 7.4): -1.1021091
• Log P: -1.1021088
• Molar Refractivity: 89.4049 cm^3
• Polarizability: 34.677525 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -3.22
• LOG S: -0.5
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 2