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

• ChemBase编号: 197179
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-16-21(31-24(29)20-11-8-14-27(20)25(30)33-26(2,3)4)13-12-18-19(15-22(28)32-23(16)18)17-9-6-5-7-10-17/h5-7,9-10,12-13,15,20H,8,11,14H2,1-4H3/t20-/m0/s1
• InChIKey: QJSDVBGJQPVGGA-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253089
• PubChem CID: 16398923

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.746638
• LogD (pH = 7.4): 4.746638
• Log P: 4.746638
• 摩尔折射率: 131.6906 cm^3
• 极化性: 47.395237 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