2-[(4aR,7aS)-4-[2-(3-hydroxyphenyl)acetyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 404656
• 分子式: C16H20N2O6S
• 平均质量: 368.4048
• 单一同位素质量: 368.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(O)ccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C16H20N2O6S/c19-12-3-1-2-11(6-12)7-15(20)18-5-4-17(8-16(21)22)13-9-25(23,24)10-14(13)18/h1-3,6,13-14,19H,4-5,7-10H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: KTHJITBOWCYGMA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9176784
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.152855
• LogD (pH = 7.4): -4.2923794
• Log P: -2.899983
• 摩尔折射率: 88.039 cm^3
• 极化性: 35.448578 Å^3
• 极化表面积: 115.22 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: 7
• 质子供体: 2
• Log P: 0.14
• LOG S: -4.81
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 4