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

• ChemBase编号: 571596
• 分子式: C11H20N2O5S
• 平均质量: 292.3519
• 单一同位素质量: 292.10929275
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCC(=O)O)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C11H20N2O5S/c14-6-5-13-4-3-12(2-1-11(15)16)9-7-19(17,18)8-10(9)13/h9-10,14H,1-8H2,(H,15,16)/t9-,10+/m0/s1
• InChIKey: ICWAORVETDZPDS-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6875442
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7250075
• LogD (pH = 7.4): -5.366178
• Log P: -4.7066154
• 摩尔折射率: 68.0567 cm^3
• 极化性: 28.034882 Å^3
• 极化表面积: 98.15 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: 2
• Log P: -1.71
• LOG S: -1.94
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5