1-tert-butyl 2-(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 196733
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO6/c1-6-14-12-18(24)28-19-13(2)17(10-9-15(14)19)27-20(25)16-8-7-11-23(16)21(26)29-22(3,4)5/h9-10,12,16H,6-8,11H2,1-5H3/t16-/m0/s1
• InChIKey: PVRFZLFVFWCRFX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164252643
• PubChem CID: 7083794

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0574026
• LogD (pH = 7.4): 4.0574026
• Log P: 4.0574026
• 摩尔折射率: 107.0209 cm^3
• 极化性: 41.51877 Å^3
• 极化表面积: 82.14 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