methyl 4-{3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanamido}benzoate

• ChemBase编号: 520694
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)NCCN2CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H23N3O5S/c1-25-17(22)12-2-4-13(5-3-12)19-16(21)6-8-20-9-7-18-14-10-26(23,24)11-15(14)20/h2-5,14-15,18H,6-11H2,1H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: SLDPSPUBEVJZDJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanamido}benzoate
• IUPAC传统名: methyl 4-{3-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]propanamido}benzoate
• 别名: methyl 4-({3-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.377192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4687269
• LogD (pH = 7.4): -0.8122721
• Log P: -0.41309303
• 摩尔折射率: 96.7723 cm^3
• 极化性: 38.357162 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.79
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6