ethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase编号: 181906
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: [C@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(N)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)C)C
• InChI: InChI=1S/C18H18N2O5/c1-4-24-16(22)14-15(19)25-10(3)13(9(2)21)18(14)11-7-5-6-8-12(11)20-17(18)23/h5-8H,4,19H2,1-3H3,(H,20,23)/t18-/m1/s1
• InChIKey: APQHPFUIHOBYJN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
• IUPAC传统名: ethyl (3R)-3'-acetyl-6'-amino-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-5'-carboxylate

登记号

• PubChem SID: 164237816
• PubChem CID: 683831

理论计算性质

• Acid pKa: 12.777188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.020842
• LogD (pH = 7.4): 1.0214912
• Log P: 1.0215012
• 摩尔折射率: 102.2182 cm^3
• 极化性: 34.397213 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 4
• 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