(4aR,7aS)-1-(pyridin-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 488981
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3ncnc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1)Cn1cncn1
• InChI: InChI=1S/C16H20N6O3S/c23-16(8-21-12-17-11-19-21)22-6-5-20(7-13-3-1-2-4-18-13)14-9-26(24,25)10-15(14)22/h1-4,11-12,14-15H,5-10H2/t14-,15+/m1/s1
• InChIKey: BEHVOMIVCJFLLU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.9761877
• LogD (pH = 7.4): -1.9520546
• Log P: -1.9517379
• Molar Refractivity: 104.7615 cm^3
• Polarizability: 37.066048 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.85
• LOG S: -0.38
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4