(4aR,7aS)-1-(2-methylpropanoyl)-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 607222
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ncc(nc3)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)C)C(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-10(2)15(21)19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-7-17-11(3)6-18-12/h6-7,10,13-14H,4-5,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: DMCNJNRVLKVNEI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(5-methylpyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropanoyl)-4-(5-methylpyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyryl-4-[(5-methyl-2-pyrazinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.549461
• LogD (pH = 7.4): -1.5494591
• Log P: -1.5494591
• 摩尔折射率: 89.3004 cm^3
• 极化性: 35.61269 Å^3
• 极化表面积: 100.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 100.54 Å^2