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

• ChemBase ID: 767549
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4CCC(CC4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CC1CCN(CC1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O2S/c1-12-3-7-20(8-4-12)16-18-5-2-15(19-16)21-9-6-17-13-10-24(22,23)11-14(13)21/h2,5,12-14,17H,3-4,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: RDKWKSQVYUOYBK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4650197
• LogD (pH = 7.4): 0.6877266
• Log P: 0.92041457
• Molar Refractivity: 94.2272 cm^3
• Polarizability: 36.461018 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.83
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2