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

• ChemBase编号: 598603
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)c3ccccc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H24N4O3S/c1-3-23-9-10-24(18-13-28(26,27)12-17(18)23)20(25)16-11-21-14(2)22-19(16)15-7-5-4-6-8-15/h4-8,11,17-18H,3,9-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: CRBAPPNFJFMSCM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-[(2-methyl-4-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): 0.7212098
• LogD (pH = 7.4): 0.8564103
• Log P: 0.858437
• 摩尔折射率: 106.7236 cm^3
• 极化性: 43.06858 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: 0.12
• LOG S: -3.53
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3