5'-(2-methoxyethyl) 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: 183001
• 分子式: C21H22N2O7
• 平均质量: 414.40858
• 单一同位素质量: 414.14270105
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC=C)C
• InChI: InChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)30-17(22)16(19(25)29-11-10-27-3)21(15)13-7-5-6-8-14(13)23-20(21)26/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)/t21-/m0/s1
• InChIKey: JHRUAMYIJYEZOL-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 5'-(2-methoxyethyl) 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'-(2-methoxyethyl) 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: 164238911
• PubChem CID: 1717795

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3975425
• LogD (pH = 7.4): 1.3985547
• Log P: 1.3985693
• 摩尔折射率: 118.8938 cm^3
• 极化性: 41.101597 Å^3
• 极化表面积: 126.18 Å^2
• 可自由旋转的化学键: 9
• 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