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

• ChemBase编号: 599067
• 分子式: C16H21ClN2O4S
• 平均质量: 372.86694
• 单一同位素质量: 372.09105584
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O4S/c17-13-4-2-1-3-12(13)9-19-8-7-18(6-5-16(20)21)14-10-24(22,23)11-15(14)19/h1-4,14-15H,5-11H2,(H,20,21)/t14-,15+/m1/s1
• InChIKey: CSPXVDHUWPOJOV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.946526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7291646
• LogD (pH = 7.4): -2.391384
• Log P: -1.7048843
• 摩尔折射率: 91.1818 cm^3
• 极化性: 36.965294 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: 0.75
• LOG S: -4.63
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5