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

• ChemBase编号: 354413
• 分子式: C15H19FN2O4S
• 平均质量: 342.3857632
• 单一同位素质量: 342.10495632
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(F)ccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O4S/c16-12-3-1-2-11(6-12)7-17-4-5-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-3,6,13-14H,4-5,7-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: MZEBFEMLEQPZMZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2965744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4014096
• LogD (pH = 7.4): -3.0412383
• Log P: -2.376875
• 摩尔折射率: 81.894 cm^3
• 极化性: 32.955086 Å^3
• 极化表面积: 77.92 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: 0.59
• LOG S: -4.27
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4