3-[(4aR,7aS)-4-(1-ethyl-1H-pyrazole-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 468615
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)CC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H22N4O5S/c1-2-18-8-11(7-16-18)15(22)19-6-5-17(4-3-14(20)21)12-9-25(23,24)10-13(12)19/h7-8,12-13H,2-6,9-10H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: GIJWWJMGHRCAHZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6744065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9579198
• LogD (pH = 7.4): -5.0248966
• Log P: -3.5905886
• 摩尔折射率: 100.3581 cm^3
• 极化性: 35.096764 Å^3
• 极化表面积: 112.81 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: -1.59
• LOG S: -1.85
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5