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

• ChemBase编号: 711467
• 分子式: C15H20N2O5S2
• 平均质量: 372.4597
• 单一同位素质量: 372.08136375
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10-6-11(7-23-10)15(20)17-5-4-16(3-2-14(18)19)12-8-24(21,22)9-13(12)17/h6-7,12-13H,2-5,8-9H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: OFTYDJSQQILNFQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6638417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3186464
• LogD (pH = 7.4): -3.383431
• Log P: -1.953628
• 摩尔折射率: 88.8682 cm^3
• 极化性: 35.101967 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4