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

• ChemBase编号: 593157
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C23H25FN2O3/c1-14-18(17-7-4-8-19(24)22(17)25-14)12-21(27)26-11-10-15(13-26)16-6-5-9-20(28-2)23(16)29-3/h4-9,15,25H,10-13H2,1-3H3
• InChIKey: CLRGJVWVLYSRTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2816606
• LogD (pH = 7.4): 3.2816606
• Log P: 3.2816606
• 摩尔折射率: 110.4678 cm^3
• 极化性: 43.10248 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.21
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5