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

• ChemBase ID: 425797
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3ccc(n4ncnc4)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H19N5O4S/c22-16(20-6-5-18-14-8-26(23,24)9-15(14)20)7-25-13-3-1-12(2-4-13)21-11-17-10-19-21/h1-4,10-11,14-15,18H,5-9H2/t14-,15+/m0/s1
• InChIKey: SULVGMOXTWDPIN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.44
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 1
• Log P: -0.96

JChem

• Molar Refractivity: 93.4548 cm^3
• Polarizability: 37.453693 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.517197
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1481664
• LogD (pH = 7.4): -1.4457875
• Log P: -1.4227712