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

• ChemBase编号: 394236
• 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)c3sc(cc3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10-2-3-13(23-10)15(20)17-7-6-16(5-4-14(18)19)11-8-24(21,22)9-12(11)17/h2-3,11-12H,4-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: OJMVEENMWASPTD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2992523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5564241
• LogD (pH = 7.4): -3.0365312
• Log P: -1.1227852
• 摩尔折射率: 88.6523 cm^3
• 极化性: 35.1071 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: 0.29
• LOG S: -3.47
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4