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

• ChemBase编号: 381401
• 分子式: C15H25N3O6S
• 平均质量: 375.4405
• 单一同位素质量: 375.14640654
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3CCOCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1CCOCC1
• InChI: InChI=1S/C15H25N3O6S/c19-14(9-16-5-7-24-8-6-16)18-4-3-17(2-1-15(20)21)12-10-25(22,23)11-13(12)18/h12-13H,1-11H2,(H,20,21)/t12-,13+/m1/s1
• InChIKey: SHZXVKJGCDRVDQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5860717
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.746735
• LogD (pH = 7.4): -5.9112597
• Log P: -4.587119
• 摩尔折射率: 88.5391 cm^3
• 极化性: 35.992523 Å^3
• 极化表面积: 107.46 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: 8
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.15
• 极化表面积: 107.46 Å^2
• 可自由旋转的化学键: 5