5'-methyl 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: 180623
• 分子式: C19H18N2O6
• 平均质量: 370.35602
• 单一同位素质量: 370.11648631
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC=C)C)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOC(=O)C1=C(C)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C19H18N2O6/c1-4-9-26-17(23)13-10(2)27-15(20)14(16(22)25-3)19(13)11-7-5-6-8-12(11)21-18(19)24/h4-8H,1,9,20H2,2-3H3,(H,21,24)/t19-/m0/s1
• InChIKey: LTWQYCUAVMWEAP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 5'-methyl 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'-methyl 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: 164236533
• PubChem CID: 2256246

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4445143
• LogD (pH = 7.4): 1.4455302
• Log P: 1.445545
• 摩尔折射率: 107.8503 cm^3
• 极化性: 36.7097 Å^3
• 极化表面积: 116.95 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