2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 426759
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H20FN3O/c1-13-16(15-6-2-7-17(21)20(15)23-13)11-19(25)24-10-4-8-18(24)14-5-3-9-22-12-14/h2-3,5-7,9,12,18,23H,4,8,10-11H2,1H3
• InChIKey: KDMJJKGRQXLUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(pyridin-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[2-(3-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5961978
• LogD (pH = 7.4): 2.663841
• Log P: 2.6647942
• 摩尔折射率: 95.1007 cm^3
• 极化性: 37.165154 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.42
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3