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

• ChemBase编号: 842498
• 分子式: C17H21FN2O5S
• 平均质量: 384.4224432
• 单一同位素质量: 384.115521
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cc(F)ccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O5S/c18-13-3-1-2-12(8-13)4-5-16(21)20-7-6-19(9-17(22)23)14-10-26(24,25)11-15(14)20/h1-3,8,14-15H,4-7,9-11H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: WYEJNQVVFNUMJY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0136341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1778624
• LogD (pH = 7.4): -3.3665597
• Log P: -1.9200575
• 摩尔折射率: 90.8755 cm^3
• 极化性: 36.378597 Å^3
• 极化表面积: 94.99 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5