(4aR,7aS)-1-ethyl-4-(2-phenylpyrimidine-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 538980
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-2-22-8-9-23(17-13-27(25,26)12-16(17)22)19(24)15-10-20-18(21-11-15)14-6-4-3-5-7-14/h3-7,10-11,16-17H,2,8-9,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: WGLMGRQQJPRHOX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-phenylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-phenylpyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-phenylpyrimidin-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.564803
• LogD (pH = 7.4): 0.6564069
• Log P: 0.6577091
• 摩尔折射率: 112.7461 cm^3
• 极化性: 40.638714 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.62
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3