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

• ChemBase编号: 655416
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(CC)cccc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-2-13-5-3-4-6-14(13)18(23)20-10-9-19(8-7-17(21)22)15-11-26(24,25)12-16(15)20/h3-6,15-16H,2,7-12H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: NJLZLBOBKIBRRA-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7755933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7230977
• LogD (pH = 7.4): -2.82492
• Log P: -1.4189199
• 摩尔折射率: 96.3483 cm^3
• 极化性: 38.171482 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.4
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5