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

• ChemBase编号: 196236
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C1(N2[C@H](C(=O)NCC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCC(C)C
• InChI: InChI=1S/C19H24N2O6/c1-10(2)9-20-17(23)12-6-8-14(22)21(12)18-11-5-7-13(25-3)16(26-4)15(11)19(24)27-18/h5,7,10,12,18H,6,8-9H2,1-4H3,(H,20,23)/t12-,18?/m0/s1
• InChIKey: NXPBXOJKEDHXPG-RSXQAXDFSA-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-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide

登记号

• PubChem SID: 164252146
• PubChem CID: 16398738

理论计算性质

• Acid pKa: 14.565751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3620037
• LogD (pH = 7.4): 1.3620037
• Log P: 1.3620037
• 摩尔折射率: 95.7805 cm^3
• 极化性: 37.408245 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6
• 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