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

• ChemBase编号: 855715
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: S1(=O)(=O)C[C@H]2N(c3ncccn3)CCN([C@H]2C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C19H24N4O2S/c1-2-15-4-6-16(7-5-15)12-22-10-11-23(19-20-8-3-9-21-19)18-14-26(24,25)13-17(18)22/h3-9,17-18H,2,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BAGYKTAYFALGAX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9932103
• LogD (pH = 7.4): 2.1437395
• Log P: 2.146039
• 摩尔折射率: 102.344 cm^3
• 极化性: 40.01207 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.4
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4