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

• ChemBase编号: 703164
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C17H21N5O3S/c1-25-14-3-6-18-13(9-14)10-21-7-8-22(17-19-4-2-5-20-17)16-12-26(23,24)11-15(16)21/h2-6,9,15-16H,7-8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: LGNSSEZXHBQUOO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.42274788
• LogD (pH = 7.4): -0.1118857
• Log P: -0.105822824
• 摩尔折射率: 96.4859 cm^3
• 极化性: 38.07039 Å^3
• 极化表面积: 88.52 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: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.54
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4