2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 583435
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C14H21N5O3S/c1-17(2)13(20)8-18-6-7-19(14-15-4-3-5-16-14)12-10-23(21,22)9-11(12)18/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: SOMSVIJXPCQFNQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aS,7aR)-6,6-dioxo-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aS*,7aR*)-6,6-dioxido-4-pyrimidin-2-ylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4250702
• LogD (pH = 7.4): -1.4181206
• Log P: -1.4180313
• 摩尔折射率: 85.7894 cm^3
• 极化性: 33.633217 Å^3
• 极化表面积: 86.71 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: 0.05
• LOG S: -3.03
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3