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

• ChemBase编号: 409238
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCc1nc(ccc1)C)CCN2CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1cccc(n1)C
• InChI: InChI=1S/C16H23N3O4S/c1-12-3-2-4-13(17-12)5-6-18-7-8-19(9-16(20)21)15-11-24(22,23)10-14(15)18/h2-4,14-15H,5-11H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: SLEGIAVTUUVSQX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0753727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4391136
• LogD (pH = 7.4): -3.9008026
• Log P: -3.3992476
• 摩尔折射率: 88.2894 cm^3
• 极化性: 35.870975 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.43
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5