(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编号: 467132
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-(isoxazol-3-ylmethyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.419062
• LogD (pH = 7.4): -0.2701315
• Log P: -0.04648028
• 摩尔折射率: 93.069 cm^3
• 极化性: 35.47681 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -0.34
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4