3',5'-dimethyl 6'-amino-5-bromo-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase编号: 192157
• 分子式: C19H17BrN2O8
• 平均质量: 481.25088
• 单一同位素质量: 480.01682751
• SMILES: C12(C(=C(OC(=C1C(=O)OC)CC(=O)OC)N)C(=O)OC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)C2(C(=C(O1)N)C(=O)OC)C(=O)Nc1c2cc(Br)cc1
• InChI: InChI=1S/C19H17BrN2O8/c1-27-12(23)7-11-13(16(24)28-2)19(14(15(21)30-11)17(25)29-3)9-6-8(20)4-5-10(9)22-18(19)26/h4-6H,7,21H2,1-3H3,(H,22,26)
• InChIKey: AAPFGAZBRAWPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',5'-dimethyl 6'-amino-5-bromo-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC传统名: 3',5'-dimethyl 6'-amino-5-bromo-2'-(2-methoxy-2-oxoethyl)-2-oxo-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164248067
• PubChem CID: 4670961

理论计算性质

• Acid pKa: 12.727638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9861441
• LogD (pH = 7.4): 0.9871155
• Log P: 0.98712987
• 摩尔折射率: 117.1149 cm^3
• 极化性: 40.79658 Å^3
• 极化表面积: 143.25 Å^2
• 可自由旋转的化学键: 7
• 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