3-(3-{carboxy[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]methyl}-5-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase编号: 223092
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1CCN(CC(=C)C)CC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CCC(=O)O)C(N1CCN(CC1)CC(=C)C)C(=O)O
• InChI: InChI=1S/C22H29N3O5/c1-15(2)13-23-8-10-24(11-9-23)21(22(28)29)18-14-25(7-6-20(26)27)19-5-4-16(30-3)12-17(18)19/h4-5,12,14,21H,1,6-11,13H2,2-3H3,(H,26,27)(H,28,29)
• InChIKey: GDWBQPZDPJHWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{carboxy[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]methyl}-5-methoxy-1H-indol-1-yl)propanoic acid
• IUPAC传统名: 3-(3-{carboxy[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]methyl}-5-methoxyindol-1-yl)propanoic acid

登记号

• PubChem SID: 164279002
• PubChem CID: 45490688

理论计算性质

• Acid pKa: 3.157627
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0720797
• LogD (pH = 7.4): -3.673059
• Log P: -0.83583283
• 摩尔折射率: 113.1558 cm^3
• 极化性: 45.08694 Å^3
• 极化表面积: 95.24 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