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

• ChemBase编号: 219967
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CC(C(=O)NCCc2c[nH]c3c2cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)CCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-22-14-19(16-26(22)13-11-17-6-2-1-3-7-17)23(28)24-12-10-18-15-25-21-9-5-4-8-20(18)21/h1-9,15,19,25H,10-14,16H2,(H,24,28)
• InChIKey: VLNGKVIUQVVTRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275877
• PubChem CID: 17571833

理论计算性质

• Acid pKa: 15.675413
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5644827
• LogD (pH = 7.4): 2.564483
• Log P: 2.564483
• 摩尔折射率: 109.7811 cm^3
• 极化性: 43.407146 Å^3
• 极化表面积: 65.2 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