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

• ChemBase编号: 458219
• 分子式: C14H21N5O5S
• 平均质量: 371.41204
• 单一同位素质量: 371.1263398
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCn3ncnc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C14H21N5O5S/c20-13(2-1-3-18-10-15-9-16-18)19-5-4-17(6-14(21)22)11-7-25(23,24)8-12(11)19/h9-12H,1-8H2,(H,21,22)/t11-,12+/m1/s1
• InChIKey: QALCXBNMMFSMLS-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9838521
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -4.664159
• LogD (pH = 7.4): -5.849081
• Log P: -4.4202595
• 摩尔折射率: 98.367 cm^3
• 极化性: 34.549725 Å^3
• 极化表面积: 125.7 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: 8
• 质子供体: 1
• Log P: -1.39
• LOG S: -4.1
• 极化表面积: 125.7 Å^2
• 可自由旋转的化学键: 6