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

• ChemBase编号: 182853
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOC(=O)C1=C(C)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C20H20N2O6/c1-4-10-27-17(23)14-11(3)28-16(21)15(18(24)26-5-2)20(14)12-8-6-7-9-13(12)22-19(20)25/h4,6-9H,1,5,10,21H2,2-3H3,(H,22,25)/t20-/m0/s1
• InChIKey: WPGLXRJQJLEELR-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238763
• PubChem CID: 2059459

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8013247
• LogD (pH = 7.4): 1.8023381
• Log P: 1.8023529
• 摩尔折射率: 112.5989 cm^3
• 极化性: 38.54084 Å^3
• 极化表面积: 116.95 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