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

• ChemBase编号: 684890
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C15H22N2O3/c1-3-13-14(7-6-11(2)16-13)20-10-15(19)17-8-4-5-12(17)9-18/h6-7,12,18H,3-5,8-10H2,1-2H3/t12-/m0/s1
• InChIKey: ADIWSHDJDBQTFF-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15991616
• LogD (pH = 7.4): 0.4376554
• Log P: 0.45503366
• 摩尔折射率: 75.3779 cm^3
• 极化性: 29.485657 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.88
• LOG S: -2.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4