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

• ChemBase编号: 726425
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnccc3)CCN2Cc2ncccc2)C1
• Canonical SMILES: O=S1(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24)13-17-18(14-25)22(12-16-5-1-2-7-20-16)9-8-21(17)11-15-4-3-6-19-10-15/h1-7,10,17-18H,8-9,11-14H2/t17-,18+/m0/s1
• InChIKey: RIYSQBIUNSNNID-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-pyridinylmethyl)-4-(3-pyridinylmethyl)octahydrothieno[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): -0.3686157
• LogD (pH = 7.4): -0.09258554
• Log P: -0.08774674
• 摩尔折射率: 95.3696 cm^3
• 极化性: 38.62228 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: 0.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4