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

• ChemBase ID: 439874
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3ncnc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H21N5O3S/c23-17(9-21-13-18-12-19-21)22-7-6-20(8-14-4-2-1-3-5-14)15-10-26(24,25)11-16(15)22/h1-5,12-13,15-16H,6-11H2/t15-,16+/m1/s1
• InChIKey: HMOKVLNNXKWMQE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.94246936
• LogD (pH = 7.4): -0.8173887
• Log P: -0.8155373
• Molar Refractivity: 107.4406 cm^3
• Polarizability: 37.926254 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.36
• LOG S: -2.94
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 4