1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 198013
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H27NO6/c1-13-11-17-19(14-7-5-8-15(14)20(25)28-17)18(12-13)29-21(26)16-9-6-10-24(16)22(27)30-23(2,3)4/h11-12,16H,5-10H2,1-4H3/t16-/m0/s1
• InChIKey: ZMHSFKSSMZDOKL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-{7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl} (2S)-pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164253923
• PubChem CID: 7084151

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9892273
• LogD (pH = 7.4): 3.9892273
• Log P: 3.9892273
• 摩尔折射率: 109.5758 cm^3
• 极化性: 42.634327 Å^3
• 极化表面积: 82.14 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