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

• ChemBase编号: 621309
• 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]2[C@@H](N(C(=O)c3ncc(nc3)O)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)O)C(C)C
• InChI: InChI=1S/C15H20N4O5S/c1-9(2)14(21)18-3-4-19(12-8-25(23,24)7-11(12)18)15(22)10-5-17-13(20)6-16-10/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
• InChIKey: JDUHUBURFXXZTQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.689991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3899652
• LogD (pH = 7.4): -1.3921261
• Log P: -1.389937
• 摩尔折射率: 87.0033 cm^3
• 极化性: 34.532112 Å^3
• 极化表面积: 120.77 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: 7
• 质子供体: 1
• Log P: -1.94
• LOG S: -1.54
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 2