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

• ChemBase编号: 327733
• 分子式: C17H21FN2O4S
• 平均质量: 368.4230432
• 单一同位素质量: 368.12060638
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(=O)O)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O4S/c18-14-5-3-13(4-6-14)2-1-7-19-8-9-20(10-17(21)22)16-12-25(23,24)11-15(16)19/h1-6,15-16H,7-12H2,(H,21,22)/b2-1+/t15-,16+/m0/s1
• InChIKey: MRGYJQMYXFBEAZ-WJGOZPTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.832528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7572044
• LogD (pH = 7.4): -2.3461254
• Log P: -1.7415231
• 摩尔折射率: 92.2126 cm^3
• 极化性: 36.432007 Å^3
• 极化表面积: 77.92 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: 1.22
• LOG S: -5.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5