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

• ChemBase编号: 326742
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H23N5O2S/c1-2-14-4-5-15(21-10-14)11-22-8-9-23(18-19-6-3-7-20-18)17-13-26(24,25)12-16(17)22/h3-7,10,16-17H,2,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: BGCGQASDFRORCJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-ethylpyridin-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-[(5-ethylpyridin-2-yl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethylpyridin-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.95177364
• LogD (pH = 7.4): 1.0090543
• Log P: 1.0098385
• 摩尔折射率: 99.6649 cm^3
• 极化性: 39.129066 Å^3
• 极化表面积: 79.29 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.83
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4