5'-benzyl 3'-ethyl (3S)-6'-amino-2-oxo-2'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

• ChemBase编号: 181757
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CCC)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C26H26N2O6/c1-3-10-19-20(23(29)32-4-2)26(17-13-8-9-14-18(17)28-25(26)31)21(22(27)34-19)24(30)33-15-16-11-6-5-7-12-16/h5-9,11-14H,3-4,10,15,27H2,1-2H3,(H,28,31)/t26-/m0/s1
• InChIKey: VKBXUTSKUMEGES-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 5'-benzyl 3'-ethyl (3S)-6'-amino-2-oxo-2'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
• IUPAC传统名: 5'-benzyl 3'-ethyl (3S)-6'-amino-2-oxo-2'-propyl-1H-spiro[indole-3,4'-pyran]-3',5'-dicarboxylate

登记号

• PubChem SID: 164237667
• PubChem CID: 1215672

理论计算性质

• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.773266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7616553
• LogD (pH = 7.4): 3.7626526
• Log P: 3.7626672
• 摩尔折射率: 137.1738 cm^3
• 极化性: 48.33109 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds