N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 795628
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(N1CCCC1)c1cnccc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(c1cccnc1)N1CCCC1)F
• InChI: InChI=1S/C23H27FN4O/c1-3-20-15(2)19-12-18(24)11-17(21(19)27-20)14-26-23(29)22(28-9-4-5-10-28)16-7-6-8-25-13-16/h6-8,11-13,22,27H,3-5,9-10,14H2,1-2H3,(H,26,29)
• InChIKey: YVQVXZDUYRLBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.635524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6571262
• LogD (pH = 7.4): 3.1769269
• Log P: 3.4108827
• 摩尔折射率: 113.164 cm^3
• 极化性: 44.132614 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: 3.16
• LOG S: -3.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6