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

• ChemBase编号: 749176
• 分子式: C15H26N4O5S
• 平均质量: 374.45574
• 单一同位素质量: 374.16239095
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCN(CC3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H26N4O5S/c1-16-4-6-18(7-5-16)15(22)19-9-8-17(3-2-14(20)21)12-10-25(23,24)11-13(12)19/h12-13H,2-11H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: UJIRKQHOHLHBTQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7376394
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8259096
• LogD (pH = 7.4): -5.664342
• Log P: -4.9494
• 摩尔折射率: 90.5558 cm^3
• 极化性: 36.407753 Å^3
• 极化表面积: 101.47 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: -0.87
• LOG S: -2.5
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 3