N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 721761
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(c([nH]c3cc2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)25-20-7-6-16(9-19(14)20)11-24-22(28)17-10-21(27)26(12-17)13-18-5-3-4-8-23-18/h3-9,17,25H,10-13H2,1-2H3,(H,24,28)
• InChIKey: YGZIHMSNFJQQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.436863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5462563
• LogD (pH = 7.4): 1.5637151
• Log P: 1.5639426
• 摩尔折射率: 107.7829 cm^3
• 极化性: 42.3271 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.52
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5