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

• ChemBase编号: 845614
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H22N4O3S/c1-25-17-6-3-2-5-14(17)11-21-9-10-22(18-19-7-4-8-20-18)16-13-26(23,24)12-15(16)21/h2-8,15-16H,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: SPVOTFQCWOQJAB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methoxyphenyl)methyl]-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methoxyphenyl)methyl]-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-methoxybenzyl)-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): 0.9675506
• LogD (pH = 7.4): 1.0295278
• Log P: 1.0303777
• 摩尔折射率: 99.165 cm^3
• 极化性: 38.94367 Å^3
• 极化表面积: 75.63 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: 1.84
• LOG S: -2.49
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4