3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 218972
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1c[nH]c2c1cccc2)CCc1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c29-22(25-14-12-18-16-26-20-9-5-4-8-19(18)20)11-10-21-23(30)28(24(31)27-21)15-13-17-6-2-1-3-7-17/h1-9,16,21,26H,10-15H2,(H,25,29)(H,27,31)/t21-/m0/s1
• InChIKey: WUHLHUWDQQNTDQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164274882
• PubChem CID: 16408905

理论计算性质

• Acid pKa: 12.007067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5308328
• LogD (pH = 7.4): 2.5308225
• Log P: 2.5308332
• 摩尔折射率: 117.7677 cm^3
• 极化性: 46.43414 Å^3
• 极化表面积: 94.3 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