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

• ChemBase编号: 388592
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccncc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H22N2O4/c1-26-18-5-3-2-4-15(18)16-12-22(13-17(16)20(24)25)19(23)7-6-14-8-10-21-11-9-14/h2-5,8-11,16-17H,6-7,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: RXEAZCOZWKMFEL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9681678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19998705
• LogD (pH = 7.4): -1.4104712
• Log P: 0.4945976
• 摩尔折射率: 96.082 cm^3
• 极化性: 37.275757 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: 1.86
• LOG S: -2.07
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6