3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 217589
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1ccccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c27-20(24-16-6-2-1-3-7-16)11-10-19-21(28)26(22(29)25-19)13-12-15-14-23-18-9-5-4-8-17(15)18/h1-9,14,19,23H,10-13H2,(H,24,27)(H,25,29)/t19-/m0/s1
• InChIKey: SQMBINLHPMUZBJ-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273499
• PubChem CID: 16407588

理论计算性质

• Acid pKa: 11.980127
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.535267
• LogD (pH = 7.4): 2.5352561
• Log P: 2.5352674
• 摩尔折射率: 109.9585 cm^3
• 极化性: 42.738503 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