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

• ChemBase编号: 784213
• 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]2N(C(=O)c3ncc(nc3)C)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)C
• InChI: InChI=1S/C15H20N4O5S/c1-10-6-17-11(7-16-10)15(22)19-5-4-18(3-2-14(20)21)12-8-25(23,24)9-13(12)19/h6-7,12-13H,2-5,8-9H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: FZZNIXHYUFAEIT-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5939617
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.7004104
• LogD (pH = 7.4): -5.7434435
• Log P: -4.272595
• 摩尔折射率: 86.6118 cm^3
• 极化性: 34.664497 Å^3
• 极化表面积: 120.77 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: 8
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.84
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 4