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

• ChemBase ID: 521547
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nocc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)c1nocc1
• InChI: InChI=1S/C16H18N4O4S/c21-16(13-4-8-24-18-13)20-7-6-19(9-12-3-1-2-5-17-12)14-10-25(22,23)11-15(14)20/h1-5,8,14-15H,6-7,9-11H2/t14-,15+/m1/s1
• InChIKey: SUMRQDYSSZUIAF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7842883
• LogD (pH = 7.4): -0.76335686
• Log P: -0.7630829
• Molar Refractivity: 88.9256 cm^3
• Polarizability: 35.095238 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -2.32
• LOG S: 0.13
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3