(2R)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-2-phenylacetic acid

• ChemBase编号: 211143
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C)OC
• InChI: InChI=1S/C23H25N3O6/c1-13(21(27)25-19(23(29)30)14-8-6-5-7-9-14)24-22(28)16-12-15-17(31-3)10-11-18(32-4)20(15)26(16)2/h5-13,19H,1-4H3,(H,24,28)(H,25,27)(H,29,30)/t13-,19+/m0/s1
• InChIKey: RQJIDOSWDOQYOX-ORAYPTAESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-2-phenylacetic acid
• IUPAC传统名: (R)-[(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]propanamido](phenyl)acetic acid

登记号

• PubChem SID: 164267053
• PubChem CID: 16403684

理论计算性质

• Acid pKa: 3.6841924
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.038472347
• LogD (pH = 7.4): -1.4592248
• Log P: 1.8525525
• 摩尔折射率: 116.5601 cm^3
• 极化性: 45.715694 Å^3
• 极化表面积: 118.89 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

• 分类: Derivatives & analogs of Natural Compounds