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

• ChemBase编号: 619046
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(c3ncccn3)CCN2C(=O)Cc2cnccc2)C1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C17H19N5O3S/c23-16(9-13-3-1-4-18-10-13)21-7-8-22(17-19-5-2-6-20-17)15-12-26(24,25)11-14(15)21/h1-6,10,14-15H,7-9,11-12H2/t14-,15+/m0/s1
• InChIKey: LXIDDURHEUEXGX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(pyridin-3-yl)acetyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(pyridin-3-yl)acetyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(pyridin-3-ylacetyl)-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): -0.77571225
• LogD (pH = 7.4): -0.6940322
• Log P: -0.6928624
• 摩尔折射率: 94.9254 cm^3
• 极化性: 37.10161 Å^3
• 极化表面积: 96.36 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: -0.06
• LOG S: -1.88
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 3