(4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 394919
• 分子式: C14H23N5O4S2
• 平均质量: 389.49352
• 单一同位素质量: 389.11914624
• SMILES: S1(=O)(=O)C[C@H]2N(S(=O)(=O)C)CCN([C@H]2C1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S2/c1-3-15-14-16-6-11(7-17-14)8-18-4-5-19(24(2,20)21)13-10-25(22,23)9-12(13)18/h6-7,12-13H,3-5,8-10H2,1-2H3,(H,15,16,17)/t12-,13+/m0/s1
• InChIKey: WQQWCGGXEQTLFH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-ethyl-5-{[(4aS*,7aR*)-4-(methylsulfonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.00699
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1569145
• LogD (pH = 7.4): -2.15162
• Log P: -2.151552
• 摩尔折射率: 95.0179 cm^3
• 极化性: 37.783714 Å^3
• 极化表面积: 112.57 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: 1
• Log P: -0.79
• LOG S: -1.67
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 4