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

• ChemBase编号: 425305
• 分子式: C15H20N6O2S2
• 平均质量: 380.4883
• 单一同位素质量: 380.10891591
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4nccs4)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccs1
• InChI: InChI=1S/C15H20N6O2S2/c1-20(8-14-17-5-7-24-14)15-18-3-2-13(19-15)21-6-4-16-11-9-25(22,23)10-12(11)21/h2-3,5,7,11-12,16H,4,6,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: MOZCVLGGYWKUDU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[methyl(1,3-thiazol-2-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(1,3-thiazol-2-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-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1299071
• LogD (pH = 7.4): 0.018068515
• Log P: 0.23946166
• 摩尔折射率: 96.6846 cm^3
• 极化性: 37.259068 Å^3
• 极化表面积: 91.32 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.64
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4