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

• ChemBase编号: 480509
• 分子式: C13H23N3O5S
• 平均质量: 333.40382
• 单一同位素质量: 333.13584185
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCC(=O)O)CCN2CC(=O)N(C)C
• Canonical SMILES: OC(=O)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C13H23N3O5S/c1-14(2)12(17)7-16-6-5-15(4-3-13(18)19)10-8-22(20,21)9-11(10)16/h10-11H,3-9H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: DXNIREBEOJSYBA-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9485264
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.8194284
• LogD (pH = 7.4): -5.6705275
• Log P: -4.7617226
• 摩尔折射率: 79.4646 cm^3
• 极化性: 32.306137 Å^3
• 极化表面积: 98.23 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: 1
• Log P: -1.71
• LOG S: -1.48
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 5