methyl (3S)-2'-amino-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

• ChemBase编号: 181914
• 分子式: C21H14N2O6
• 平均质量: 390.34566
• 单一同位素质量: 390.08518618
• SMILES: c12[C@]3(C(=C(Oc1c1c(oc2=O)cccc1)N)C(=O)OC)C(=O)Nc1c3cccc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c([C@]31C(=O)Nc1c3cccc1)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H14N2O6/c1-27-18(24)15-17(22)29-16-10-6-2-5-9-13(10)28-19(25)14(16)21(15)11-7-3-4-8-12(11)23-20(21)26/h2-9H,22H2,1H3,(H,23,26)/t21-/m1/s1
• InChIKey: WNOYEHQRWHSKSV-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2'-amino-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
• IUPAC传统名: methyl (3S)-2'-amino-2,5'-dioxo-1H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

登记号

• PubChem SID: 164237824
• PubChem CID: 7034471

理论计算性质

• Acid pKa: 12.772724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3494673
• LogD (pH = 7.4): 1.3499976
• Log P: 1.3500062
• 摩尔折射率: 112.2712 cm^3
• 极化性: 38.4838 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 2
• 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