3-(3-{[(2S)-2-carbamoylpyrrolidin-1-yl](carboxy)methyl}-5-methoxy-1H-indol-1-yl)propanoic acid

• ChemBase编号: 222830
• 分子式: C19H23N3O6
• 平均质量: 389.40242
• 单一同位素质量: 389.15868547
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1[C@H](C(=O)N)CCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CCC(=O)O)C(N1CCC[C@H]1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H23N3O6/c1-28-11-4-5-14-12(9-11)13(10-21(14)8-6-16(23)24)17(19(26)27)22-7-2-3-15(22)18(20)25/h4-5,9-10,15,17H,2-3,6-8H2,1H3,(H2,20,25)(H,23,24)(H,26,27)/t15-,17?/m0/s1
• InChIKey: ZWYUOQFGKXTENW-MYJWUSKBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278740
• PubChem CID: 45490507

理论计算性质

• Acid pKa: 2.8885472
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3648207
• LogD (pH = 7.4): -5.460277
• Log P: -1.9400939
• 摩尔折射率: 98.8541 cm^3
• 极化性: 39.537815 Å^3
• 极化表面积: 135.09 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

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