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

• ChemBase编号: 851569
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C15H22N4O3S/c1-3-4-18-5-6-19(14-10-23(21,22)9-13(14)18)15(20)12-7-16-11(2)17-8-12/h7-8,13-14H,3-6,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: AFWVVPOYWUDUJZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylpyrimidine-5-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylpyrimidine-5-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-propyloctahydrothieno[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): -0.8693707
• LogD (pH = 7.4): -0.69516295
• Log P: -0.69242144
• 摩尔折射率: 86.4834 cm^3
• 极化性: 34.025898 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: -0.96
• LOG S: -2.16
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3