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

• ChemBase编号: 589106
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCN3CCCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCN1CCCC1
• InChI: InChI=1S/C16H27N3O5S/c20-15(3-7-17-5-1-2-6-17)19-10-9-18(8-4-16(21)22)13-11-25(23,24)12-14(13)19/h13-14H,1-12H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: VKMTZCJTKONYQC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8561277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.73101
• LogD (pH = 7.4): -4.5231385
• Log P: -4.480794
• 摩尔折射率: 91.705 cm^3
• 极化性: 37.072937 Å^3
• 极化表面积: 98.23 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: 1
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 6