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

• ChemBase编号: 423571
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)C)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C15H20N4O5S/c1-10-5-17-11(6-16-10)15(21)19-4-3-18(14(20)7-24-2)12-8-25(22,23)9-13(12)19/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GFJPDYZSZVECHQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.766459
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9671042
• LogD (pH = 7.4): -2.9671028
• Log P: -2.9671028
• 摩尔折射率: 86.5524 cm^3
• 极化性: 34.537804 Å^3
• 极化表面积: 109.77 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: -2.17
• LOG S: -1.34
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3