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

• ChemBase编号: 542852
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-2-25-17-6-4-3-5-14(17)11-20-10-9-19(8-7-18(21)22)15-12-26(23,24)13-16(15)20/h3-6,15-16H,2,7-13H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: NKMJCGBFHNLPMO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0000854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.143228
• LogD (pH = 7.4): -2.791744
• Log P: -2.1206977
• 摩尔折射率: 97.5888 cm^3
• 极化性: 39.423965 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.57
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7