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

• ChemBase编号: 317780
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H22N4O5S/c1-10(2)5-15(22)19-3-4-20(13-9-26(24,25)8-12(13)19)16(23)11-6-18-14(21)7-17-11/h6-7,10,12-13H,3-5,8-9H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: SQKHKYVLXUMORS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-hydroxypyrazine-2-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(3-methylbutanoyl)-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): -1.2013637
• LogD (pH = 7.4): -1.2035246
• Log P: -1.2013355
• 摩尔折射率: 91.5784 cm^3
• 极化性: 36.35277 Å^3
• 极化表面积: 120.77 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: 1
• Log P: -1.41
• LOG S: -2.09
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 3