N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 429623
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)C1CN(C(=O)C1)CC=C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCc1c(C)[nH]c2c1cc(C#N)cc2
• InChI: InChI=1S/C20H22N4O2/c1-3-8-24-12-15(10-19(24)25)20(26)22-7-6-16-13(2)23-18-5-4-14(11-21)9-17(16)18/h3-5,9,15,23H,1,6-8,10,12H2,2H3,(H,22,26)
• InChIKey: RIJBYICUCKFMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3382558
• LogD (pH = 7.4): 1.3382559
• Log P: 1.3382559
• 摩尔折射率: 100.4475 cm^3
• 极化性: 38.984158 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.34
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 6