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

• ChemBase编号: 584116
• 分子式: C15H19ClN2O4S
• 平均质量: 358.84036
• 单一同位素质量: 358.07540578
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(Cl)cccc3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O4S/c16-12-4-2-1-3-11(12)7-17-5-6-18(8-15(19)20)14-10-23(21,22)9-13(14)17/h1-4,13-14H,5-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: LAUAUPBHALGDGV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.98274356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8893834
• LogD (pH = 7.4): -2.5648751
• Log P: -1.8618262
• 摩尔折射率: 86.4824 cm^3
• 极化性: 35.13607 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: 1.14
• LOG S: -4.86
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4