methyl 3-{3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanamido}thiophene-2-carboxylate

• ChemBase编号: 475054
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)NCCN2CCC(=O)Nc1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H21N3O5S2/c1-23-15(20)14-10(3-7-24-14)17-13(19)2-5-18-6-4-16-11-8-25(21,22)9-12(11)18/h3,7,11-12,16H,2,4-6,8-9H2,1H3,(H,17,19)/t11-,12+/m0/s1
• InChIKey: CNQMENDIRAMRBH-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8926612
• LogD (pH = 7.4): -0.2413976
• Log P: 0.14978833
• 摩尔折射率: 93.6622 cm^3
• 极化性: 37.120014 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: -0.85
• LOG S: -2.61
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6