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

• ChemBase ID: 452300
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)O)ncc3)CCN[C@H]2C1
• Canonical SMILES: OC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H23N5O3S/c21-11-2-6-19(7-3-11)15-17-4-1-14(18-15)20-8-5-16-12-9-24(22,23)10-13(12)20/h1,4,11-13,16,21H,2-3,5-10H2/t12-,13+/m0/s1
• InChIKey: UFYPWMKPTYHNMY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 1-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177564
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.2836375
• LogD (pH = 7.4): -1.1310815
• Log P: -0.8989111
• Molar Refractivity: 91.2609 cm^3
• Polarizability: 35.28686 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -0.19
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2