(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 198053
• 分子式: C24H33N3O6
• 平均质量: 459.53532
• 单一同位素质量: 459.23693579
• SMILES: C1(N2[C@H](C(=O)NC3CC(NC(C3)(C)C)(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C24H33N3O6/c1-23(2)11-13(12-24(3,4)26-23)25-20(29)15-8-10-17(28)27(15)21-14-7-9-16(31-5)19(32-6)18(14)22(30)33-21/h7,9,13,15,21,26H,8,10-12H2,1-6H3,(H,25,29)/t15-,21?/m0/s1
• InChIKey: DMLCNXOPGJVITG-ZDGMYTEDSA-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)-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164253963
• PubChem CID: 16399091

理论计算性质

• Acid pKa: 14.6694145
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0765538
• LogD (pH = 7.4): -1.6401385
• Log P: 1.1557621
• 摩尔折射率: 120.3067 cm^3
• 极化性: 47.378223 Å^3
• 极化表面积: 106.2 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