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

• ChemBase编号: 500267
• 分子式: C16H19FN2O5S
• 平均质量: 370.3958632
• 单一同位素质量: 370.09987094
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)F)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O5S/c17-12-3-1-11(2-4-12)16(22)19-8-7-18(6-5-15(20)21)13-9-25(23,24)10-14(13)19/h1-4,13-14H,5-10H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: KORSQTSTBLZUIC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7363577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5608263
• LogD (pH = 7.4): -3.6501305
• Log P: -2.237029
• 摩尔折射率: 86.9225 cm^3
• 极化性: 34.355366 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4