2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine

• ChemBase编号: 183506
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(c([nH]c1)C)C(=O)OCC)C(CC(=O)c1ccc(cc1)C)C(=O)O.N1CCCC1
• Canonical SMILES: N1CCCC1.CCOC(=O)c1c(C)[nH]cc1C(C(=O)O)CC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO5.C4H9N/c1-4-25-19(24)17-12(3)20-10-15(17)14(18(22)23)9-16(21)13-7-5-11(2)6-8-13;1-2-4-5-3-1/h5-8,10,14,20H,4,9H2,1-3H3,(H,22,23);5H,1-4H2
• InChIKey: RYXHFAILQXPBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine
• IUPAC传统名: 2-[4-(ethoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-4-(4-methylphenyl)-4-oxobutanoic acid; pyrrolidine

登记号

• PubChem SID: 164239416
• PubChem CID: 52993311

理论计算性质

• Acid pKa: 4.0287423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7037911
• LogD (pH = 7.4): 0.043345258
• Log P: 3.185698
• 摩尔折射率: 93.7472 cm^3
• 极化性: 35.384594 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Pyrrolidinium salt
• 分类: Derivatives & analogs of Natural Compounds