(4aS,7aR)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 735991
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H25N5O3S/c23-16(20-7-2-1-3-8-20)11-21-9-10-22(17-18-5-4-6-19-17)15-13-26(24,25)12-14(15)21/h4-6,14-15H,1-3,7-13H2/t14-,15+/m0/s1
• InChIKey: RIYGMGVWDKFHAI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-oxo-2-piperidin-1-ylethyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.57656753
• LogD (pH = 7.4): -0.56777835
• Log P: -0.56766516
• Molar Refractivity: 97.9314 cm^3
• Polarizability: 38.409264 Å^3
• Polar Surface Area: 86.71 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: 1.53
• LOG S: -3.27
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3