(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 197368
• 分子式: C19H22N2O8S
• 平均质量: 438.45158
• 单一同位素质量: 438.10968667
• SMILES: C1(N2[C@H](C(=O)NC3CS(=O)(=O)CC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O8S/c1-27-13-5-3-11-15(16(13)28-2)19(24)29-18(11)21-12(4-6-14(21)22)17(23)20-10-7-8-30(25,26)9-10/h3,5,10,12,18H,4,6-9H2,1-2H3,(H,20,23)/t10?,12-,18?/m0/s1
• InChIKey: PFAKDUZAVJIMCH-WESRAFIDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253278
• PubChem CID: 16398950

理论计算性质

• Acid pKa: 14.113759
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1022159
• LogD (pH = 7.4): -1.102216
• Log P: -1.1022159
• 摩尔折射率: 102.5873 cm^3
• 极化性: 40.996906 Å^3
• 极化表面积: 128.31 Å^2
• 可自由旋转的化学键: 5
• 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: Derivatives & analogs of Natural Compounds