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

• ChemBase编号: 432808
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-11(2)8-20-5-6-21(16-10-25(23,24)9-15(16)20)17(22)14-7-18-13(4)19-12(14)3/h7,11,15-16H,5-6,8-10H2,1-4H3/t15-,16+/m1/s1
• InChIKey: MPQRJOHXZCBFJQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-4-isobutyloctahydrothieno[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): -0.4296622
• LogD (pH = 7.4): -0.1166782
• Log P: -0.11079298
• 摩尔折射率: 95.5465 cm^3
• 极化性: 37.614388 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: -0.15
• LOG S: -3.05
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3