2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 358678
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)C(c2ncccc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-3-15-18(10-9-14(2)21-15)24-13-19(23)22-12-6-8-17(22)16-7-4-5-11-20-16/h4-5,7,9-11,17H,3,6,8,12-13H2,1-2H3
• InChIKey: TWZWVSPSIRHQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-ethyl-6-methyl-3-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethoxy]pyridine

理论计算性质

JChem

• Acid pKa: 16.494394
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2563763
• LogD (pH = 7.4): 1.8680364
• Log P: 1.8855975
• 摩尔折射率: 91.0942 cm^3
• 极化性: 35.69934 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.0
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5