3'-ethyl 5'-(2-methoxyethyl) (3R)-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase编号: 181712
• 分子式: C20H20BrNO7
• 平均质量: 466.2793
• 单一同位素质量: 465.04231399
• SMILES: [C@@]12(C(=COC(=C1C(=O)OCC)C)C(=O)OCCOC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=COC(=C([C@@]21C(=O)Nc1c2cc(Br)cc1)C(=O)OCC)C
• InChI: InChI=1S/C20H20BrNO7/c1-4-27-18(24)16-11(2)29-10-14(17(23)28-8-7-26-3)20(16)13-9-12(21)5-6-15(13)22-19(20)25/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,25)/t20-/m1/s1
• InChIKey: DSFDRZNORKHKKP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3'-ethyl 5'-(2-methoxyethyl) (3R)-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC传统名: 3'-ethyl 5'-(2-methoxyethyl) (3R)-5-bromo-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164237622
• PubChem CID: 16395264

理论计算性质

• Acid pKa: 12.7302475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1519794
• LogD (pH = 7.4): 2.1519775
• Log P: 2.1519794
• 摩尔折射率: 109.1665 cm^3
• 极化性: 41.266884 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds