2-[(4aR,7aS)-4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 858759
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3c(ncc3)CC)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C16H24N4O5S/c1-2-14-17-4-6-18(14)5-3-15(21)20-8-7-19(9-16(22)23)12-10-26(24,25)11-13(12)20/h4,6,12-13H,2-3,5,7-11H2,1H3,(H,22,23)/t12-,13+/m1/s1
• InChIKey: YROFUSNBVNLDJC-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9607427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2691987
• LogD (pH = 7.4): -3.3410099
• Log P: -3.095526
• 摩尔折射率: 92.4536 cm^3
• 极化性: 37.124775 Å^3
• 极化表面积: 112.81 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: 1
• Log P: -0.34
• LOG S: -5.09
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 6