2-(2-methyl-3-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 372615
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(CN2C(=O)CCC2)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C24H28N4O2/c1-17-21(20-9-4-5-10-22(20)28(17)16-23(25)29)14-26-13-18-7-2-3-8-19(18)15-27-12-6-11-24(27)30/h2-5,7-10,26H,6,11-16H2,1H3,(H2,25,29)
• InChIKey: HNNARACWQBOTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-3-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(2-methyl-3-{[({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-{2-methyl-3-[({2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.172039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2017133
• LogD (pH = 7.4): 0.25701383
• Log P: 1.844402
• 摩尔折射率: 118.6675 cm^3
• 极化性: 46.684383 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -3.06
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 8