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

• ChemBase编号: 221222
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(N(C(=O)C1)C)c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1CC(=O)N(C1c1ccccc1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-25-20(26)13-18(21(25)15-7-3-2-4-8-15)22(27)23-12-11-16-14-24-19-10-6-5-9-17(16)19/h2-10,14,18,21,24H,11-13H2,1H3,(H,23,27)
• InChIKey: YKPZPWMNUHIPLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277132
• PubChem CID: 42648752

理论计算性质

• Acid pKa: 15.662323
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3355887
• LogD (pH = 7.4): 2.3355887
• Log P: 2.3355887
• 摩尔折射率: 104.6963 cm^3
• 极化性: 41.559177 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