(4aS,7aR)-1-[2-(6-methylpyridin-2-yl)ethyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 498786
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCc1nc(ccc1)C)CCN2Cc1cnccc1
• Canonical SMILES: Cc1cccc(n1)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O2S/c1-16-4-2-6-18(22-16)7-9-23-10-11-24(13-17-5-3-8-21-12-17)20-15-27(25,26)14-19(20)23/h2-6,8,12,19-20H,7,9-11,13-15H2,1H3/t19-,20+/m0/s1
• InChIKey: BLQPJUOEOPFFRN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(6-methylpyridin-2-yl)ethyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(6-methylpyridin-2-yl)ethyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[2-(6-methylpyridin-2-yl)ethyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: 0.41
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.4262031
• LogD (pH = 7.4): 0.2614932
• Log P: 0.28063616
• 摩尔折射率: 104.6605 cm^3
• 极化性: 42.153164 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6