(4aR,7aS)-1-{2-[methyl(1,2-oxazol-3-ylmethyl)amino]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 467132
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4nocc4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nocc1
• InChI: InChI=1S/C15H20N6O3S/c1-20(8-11-3-7-24-19-11)15-17-4-2-14(18-15)21-6-5-16-12-9-25(22,23)10-13(12)21/h2-4,7,12-13,16H,5-6,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: XUZMWAXCCNNVRJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[methyl(1,2-oxazol-3-ylmethyl)amino]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{2-[methyl(1,2-oxazol-3-ylmethyl)amino]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(isoxazol-3-ylmethyl)-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.419062
• LogD (pH = 7.4): -0.2701315
• Log P: -0.04648028
• Molar Refractivity: 93.069 cm^3
• Polarizability: 35.47681 Å^3
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.6
• LOG S: -0.34
• Polar Surface Area: 104.46 Å^2
• Rotatable Bonds: 4