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

• ChemBase编号: 701319
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)COc1c(nc(cc1)C)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-3-18-19(10-9-14(2)22-18)27-13-20(24)23-11-16(17(12-23)21(25)26)15-7-5-4-6-8-15/h4-10,16-17H,3,11-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: XFQLSIXVTFAKKH-DLBZAZTESA-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-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8602526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3787975E-4
• LogD (pH = 7.4): -1.1097845
• Log P: 0.070608914
• 摩尔折射率: 100.0679 cm^3
• 极化性: 38.966682 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.41
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6