2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

• ChemBase编号: 730022
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)Cc1c(C)[nH]c2c1cc(F)cc2)C
• InChI: InChI=1S/C18H21FN2O/c1-11(2)17-5-4-8-21(17)18(22)10-14-12(3)20-16-7-6-13(19)9-15(14)16/h4-7,9,11,17,20H,8,10H2,1-3H3
• InChIKey: GEFWPUAMZBPDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-(2-isopropyl-2,5-dihydropyrrol-1-yl)ethanone
• 别名: 5-fluoro-3-[2-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.33298
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3521898
• LogD (pH = 7.4): 3.3521898
• Log P: 3.3521898
• 摩尔折射率: 87.1978 cm^3
• 极化性: 33.75244 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.47
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3