3',5'-dimethyl 6'-amino-2'-methyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase编号: 191950
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: C12(C(=C(OC(=C1C(=O)OC)C)N)C(=O)OC)C(=O)N(c1c2cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)C(=C(C)OC(=C2C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C20H20N2O6/c1-5-10-22-13-9-7-6-8-12(13)20(19(22)25)14(17(23)26-3)11(2)28-16(21)15(20)18(24)27-4/h5-9H,1,10,21H2,2-4H3
• InChIKey: HFBPDUZHHJOZNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',5'-dimethyl 6'-amino-2'-methyl-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC传统名: 3',5'-dimethyl 6'-amino-2'-methyl-2-oxo-1-(prop-2-en-1-yl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164247860
• PubChem CID: 3644235

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3085805
• LogD (pH = 7.4): 1.309598
• Log P: 1.309611
• 摩尔折射率: 110.9662 cm^3
• 极化性: 38.539764 Å^3
• 极化表面积: 108.16 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

• 分类: Derivatives & analogs of Natural Compounds