2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 707784
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C22H28N2O3/c1-3-20-21(8-7-16(2)23-20)27-15-22(26)24-10-9-18(13-24)11-17-5-4-6-19(12-17)14-25/h4-8,12,18,25H,3,9-11,13-15H2,1-2H3
• InChIKey: KBVKFDXZHLZALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: {3-[(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.99005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6464142
• LogD (pH = 7.4): 2.2439861
• Log P: 2.2613642
• 摩尔折射率: 105.3989 cm^3
• 极化性: 40.896442 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7