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

• ChemBase编号: 672945
• 分子式: C17H19N5O4S
• 平均质量: 389.42886
• 单一同位素质量: 389.11577511
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H19N5O4S/c23-16-8-19-13(7-20-16)17(24)22-5-4-21(9-12-2-1-3-18-6-12)14-10-27(25,26)11-15(14)22/h1-3,6-8,14-15H,4-5,9-11H2,(H,20,23)/t14-,15+/m1/s1
• InChIKey: RKZUCBTVITXMKX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690017
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.3812982
• LogD (pH = 7.4): -1.3561018
• Log P: -1.3535528
• 摩尔折射率: 95.9864 cm^3
• 极化性: 37.922924 Å^3
• 极化表面积: 116.59 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: 8
• 质子供体: 1
• Log P: -2.09
• LOG S: -0.26
• 极化表面积: 116.59 Å^2
• 可自由旋转的化学键: 3