N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 475899
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(N1CCCC1)c1cnccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c1-3-20-16(2)19-13-17(8-9-21(19)26-20)14-25-23(28)22(27-11-4-5-12-27)18-7-6-10-24-15-18/h6-10,13,15,22,26H,3-5,11-12,14H2,1-2H3,(H,25,28)
• InChIKey: MZKKBJQUGGWPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.312121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5423652
• LogD (pH = 7.4): 3.0460498
• Log P: 3.2681808
• 摩尔折射率: 112.9476 cm^3
• 极化性: 44.522705 Å^3
• 极化表面积: 61.02 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: 3.02
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6