(4aR,7aS)-1-ethyl-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 595351
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c1-2-20-8-9-21(16-12-26(24,25)11-15(16)20)17(23)14-10-22(19-18-14)13-6-4-3-5-7-13/h3-7,10,15-16H,2,8-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: NIIPXGFLVKQXBR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2576119
• LogD (pH = 7.4): 0.34461963
• Log P: 0.34584972
• Molar Refractivity: 97.0174 cm^3
• Polarizability: 38.383698 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.18
• LOG S: -3.09
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3