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

• ChemBase编号: 749330
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1ncccc1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2c1ncccn1)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O2S/c22-24(23)11-14-15(12-24)21(16-18-6-3-7-19-16)9-8-20(14)10-13-4-1-2-5-17-13/h1-7,14-15H,8-12H2/t14-,15+/m0/s1
• InChIKey: NLQZMSRQTHYJCR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(pyridin-2-ylmethyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(pyridin-2-ylmethyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(pyridin-2-ylmethyl)-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): 0.025361514
• LogD (pH = 7.4): 0.05150446
• Log P: 0.05184844
• 摩尔折射率: 90.0227 cm^3
• 极化性: 35.53285 Å^3
• 极化表面积: 79.29 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: 0.43
• LOG S: 0.22
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3