(3S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 751090
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)COc1ccc(nc1CC)C
• InChI: InChI=1S/C18H26N2O4/c1-4-6-13-9-20(10-14(13)18(22)23)17(21)11-24-16-8-7-12(3)19-15(16)5-2/h7-8,13-14H,4-6,9-11H2,1-3H3,(H,22,23)/t13-,14-/m1/s1
• InChIKey: IUDLAWDUAOMACX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.884482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23292942
• LogD (pH = 7.4): -1.3462552
• Log P: -0.16278522
• 摩尔折射率: 89.1749 cm^3
• 极化性: 34.918877 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7