N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 220989
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-12-16(14-24(20)17-6-2-1-3-7-17)21(26)22-11-10-15-13-23-19-9-5-4-8-18(15)19/h1-9,13,16,23H,10-12,14H2,(H,22,26)
• InChIKey: WQNANAUXKNMEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

登记号

• PubChem SID: 164276899
• PubChem CID: 42648713

理论计算性质

• Acid pKa: 15.595594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.209307
• LogD (pH = 7.4): 2.209307
• Log P: 2.209307
• 摩尔折射率: 100.1911 cm^3
• 极化性: 39.704784 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 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