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

• ChemBase编号: 623569
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C15H20N4O4S/c1-3-14(20)18-4-5-19(13-9-24(22,23)8-12(13)18)15(21)11-7-16-10(2)6-17-11/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VHHPEVUTHNSUCO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methylpyrazine-2-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-propionyloctahydrothieno[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): -2.092447
• LogD (pH = 7.4): -2.0924454
• Log P: -2.0924454
• 摩尔折射率: 84.7259 cm^3
• 极化性: 33.788254 Å^3
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.48
• LOG S: -1.82
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 2