(2S)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 195930
• 分子式: C17H18N2O6S
• 平均质量: 378.39962
• 单一同位素质量: 378.08855731
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CS(=O)(=O)CC2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H18N2O6S/c20-14-6-5-13(15(21)18-10-7-8-26(23,24)9-10)19(14)16-11-3-1-2-4-12(11)17(22)25-16/h1-4,10,13,16H,5-9H2,(H,18,21)/t10?,13-,16?/m0/s1
• InChIKey: PNKJUVLFBNMXMK-QCIACWGRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251840
• PubChem CID: 16398683

理论计算性质

• Acid pKa: 14.337123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78687334
• LogD (pH = 7.4): -0.7868734
• Log P: -0.78687334
• 摩尔折射率: 89.6609 cm^3
• 极化性: 35.88127 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Rare Derivatives of Natural Compounds