2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[1-(carboxymethyl)-5-methoxy-1H-indol-3-yl]acetic acid

• ChemBase编号: 224050
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(cn(c2c1cc(cc2)OC)CC(=O)O)C(N1[C@H](C(=O)N)CCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CC(=O)O)C(N1CCC[C@H]1C(=O)N)C(=O)O
• InChI: InChI=1S/C18H21N3O6/c1-27-10-4-5-13-11(7-10)12(8-20(13)9-15(22)23)16(18(25)26)21-6-2-3-14(21)17(19)24/h4-5,7-8,14,16H,2-3,6,9H2,1H3,(H2,19,24)(H,22,23)(H,25,26)/t14-,16?/m0/s1
• InChIKey: OTKKJGIVEBSWSL-LBAUFKAWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[1-(carboxymethyl)-5-methoxy-1H-indol-3-yl]acetic acid
• IUPAC传统名: [(2S)-2-carbamoylpyrrolidin-1-yl][1-(carboxymethyl)-5-methoxyindol-3-yl]acetic acid

登记号

• PubChem SID: 164279960
• PubChem CID: 45601963

理论计算性质

• Acid pKa: 2.8190324
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7528236
• LogD (pH = 7.4): -5.7729597
• Log P: -2.2028208
• 摩尔折射率: 94.1547 cm^3
• 极化性: 37.705303 Å^3
• 极化表面积: 135.09 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds