(3S,4R)-1-[2-(2-ethoxyphenyl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 356645
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)C(=O)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H22N2O4/c1-2-26-18-6-4-3-5-15(18)11-19(23)22-12-16(17(13-22)20(24)25)14-7-9-21-10-8-14/h3-10,16-17H,2,11-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: FVXHZBHRFQUPDK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.758551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0043847533
• LogD (pH = 7.4): -1.5798465
• Log P: 0.5245644
• 摩尔折射率: 96.2296 cm^3
• 极化性: 37.274452 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: 1.88
• LOG S: -2.09
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6