(4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 662122
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nonc3C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1nonc1C)C
• InChI: InChI=1S/C15H22N4O4S/c1-10(2)4-5-18-6-7-19(13-9-24(21,22)8-12(13)18)15(20)14-11(3)16-23-17-14/h4,12-13H,5-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: UDNZZDNTVCOHEO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]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): -0.67439586
• LogD (pH = 7.4): -0.63496596
• Log P: -0.63443935
• 摩尔折射率: 89.6304 cm^3
• 极化性: 34.4379 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3