3-[(4aR,7aS)-4-(5-hydroxypyrazine-2-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 381330
• 分子式: C14H18N4O6S
• 平均质量: 370.38092
• 单一同位素质量: 370.09470532
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncc(nc3)O)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H18N4O6S/c19-12-6-15-9(5-16-12)14(22)18-4-3-17(2-1-13(20)21)10-7-25(23,24)8-11(10)18/h5-6,10-11H,1-4,7-8H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: CIJUEWZCVHLPRK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-(5-hydroxypyrazine-2-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-(5-hydroxypyrazine-2-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-[(5-hydroxypyrazin-2-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.5856123
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -4.5457735
• LogD (pH = 7.4): -5.587408
• Log P: -4.114708
• 摩尔折射率: 84.3147 cm^3
• 极化性: 33.598515 Å^3
• 极化表面积: 141.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -2.4
• LOG S: -1.16
• 极化表面积: 141.0 Å^2
• 可自由旋转的化学键: 4