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

• ChemBase编号: 866250
• 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)c3c(cc(cc3)F)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C16H19FN2O5S/c1-10-6-11(17)2-3-12(10)16(22)19-5-4-18(7-15(20)21)13-8-25(23,24)9-14(13)19/h2-3,6,13-14H,4-5,7-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: SHVDMLAXUNHWIA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6780428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3215609
• LogD (pH = 7.4): -3.3768685
• Log P: -1.9982609
• 摩尔折射率: 87.2643 cm^3
• 极化性: 34.285065 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.47
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3