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

• ChemBase编号: 590932
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cnccc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O3/c1-13-5-2-3-7-15(13)16-11-21(12-17(16)19(23)24)18(22)9-14-6-4-8-20-10-14/h2-8,10,16-17H,9,11-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: NEVDBLHNMZYBGS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0782895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50402147
• LogD (pH = 7.4): -1.152357
• Log P: 0.83103305
• 摩尔折射率: 90.059 cm^3
• 极化性: 34.66942 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.89
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4