(4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 377966
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)CCOC)C1
• Canonical SMILES: COCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H20N4O4S/c1-22-8-3-13(19)17-6-7-18(14-15-4-2-5-16-14)12-10-23(20,21)9-11(12)17/h2,4-5,11-12H,3,6-10H2,1H3/t11-,12+/m0/s1
• InChIKey: TTWIHGXISMFSBH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methoxypropanoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methoxypropanoyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2484547
• LogD (pH = 7.4): -1.2466615
• Log P: -1.2466387
• 摩尔折射率: 83.5132 cm^3
• 极化性: 32.844265 Å^3
• 极化表面积: 92.7 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: 0
• Log P: -0.27
• LOG S: -2.76
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4