(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]propanamide

• ChemBase编号: 222502
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)C1)c1ccccc1
• Canonical SMILES: C[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c1-16(23(30)25-12-11-17-14-26-21-10-6-5-9-20(17)21)27-24(31)18-13-22(29)28(15-18)19-7-3-2-4-8-19/h2-10,14,16,18,26H,11-13,15H2,1H3,(H,25,30)(H,27,31)/t16-,18?/m0/s1
• InChIKey: WXILLNSUHSSQCV-ATNAJCNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]propanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-oxo-1-phenylpyrrolidin-3-yl)formamido]propanamide

登记号

• PubChem SID: 164278412
• PubChem CID: 42649024

理论计算性质

• Acid pKa: 12.774337
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6727879
• LogD (pH = 7.4): 1.6727864
• Log P: 1.6727879
• 摩尔折射率: 117.4885 cm^3
• 极化性: 46.42233 Å^3
• 极化表面积: 94.3 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

• 分类: Derivatives & analogs of Natural Compounds