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

• ChemBase编号: 674726
• 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]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)3-4-19-5-6-20(14-10-25(23,24)9-13(14)19)16(22)12-7-18-15(21)8-17-12/h3,7-8,13-14H,4-6,9-10H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: IYNDGRWAKYMVRJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690019
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5579967
• LogD (pH = 7.4): -0.50208884
• Log P: -0.49910745
• 摩尔折射率: 92.6489 cm^3
• 极化性: 36.335484 Å^3
• 极化表面积: 103.7 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: -0.29
• LOG S: -2.93
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3