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

• ChemBase编号: 398472
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cscc3)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C18H21N3O3S2/c22-18(8-14-3-7-25-11-14)21-6-5-20(10-15-2-1-4-19-9-15)16-12-26(23,24)13-17(16)21/h1-4,7,9,11,16-17H,5-6,8,10,12-13H2/t16-,17+/m1/s1
• InChIKey: LEEOPRSMGTZKNN-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.118886754
• LogD (pH = 7.4): 0.16503565
• Log P: 0.16565679
• 摩尔折射率: 99.535 cm^3
• 极化性: 39.73977 Å^3
• 极化表面积: 70.58 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: 0.48
• LOG S: -1.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4