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

• ChemBase编号: 195561
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NC2CC(NC(C2)(C)C)(C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H29N3O4/c1-21(2)11-13(12-22(3,4)24-21)23-18(27)16-9-10-17(26)25(16)19-14-7-5-6-8-15(14)20(28)29-19/h5-8,13,16,19,24H,9-12H2,1-4H3,(H,23,27)/t16-,19?/m0/s1
• InChIKey: SUOZLZDHIYWEDK-UCFFOFKASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164251471
• PubChem CID: 16398603

理论计算性质

• Acid pKa: 14.946308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7612114
• LogD (pH = 7.4): -1.3247967
• Log P: 1.4711046
• 摩尔折射率: 107.3803 cm^3
• 极化性: 42.2992 Å^3
• 极化表面积: 87.74 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: Derivatives & analogs of Natural Compounds