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

• ChemBase编号: 404194
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COc1c(nc(cc1)C)CC)c1ccncc1)C(=O)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H23N3O4/c1-3-17-18(5-4-13(2)22-17)27-12-19(24)23-10-15(16(11-23)20(25)26)14-6-8-21-9-7-14/h4-9,15-16H,3,10-12H2,1-2H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: FIJJBLUQYLUSSA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.537133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2577239
• LogD (pH = 7.4): -2.273711
• Log P: -1.351253
• 摩尔折射率: 97.911 cm^3
• 极化性: 38.089188 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.85
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 6