(3S,4R)-4-(4-fluorophenyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 734376
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(c(c(cn1)C)OC)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-12-8-22-18(13(2)19(12)26-3)11-23-9-16(17(10-23)20(24)25)14-4-6-15(21)7-5-14/h4-8,16-17H,9-11H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: QXQXXVPXEKBLDK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9988086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37034476
• LogD (pH = 7.4): 0.37154767
• Log P: 0.39357576
• 摩尔折射率: 96.8771 cm^3
• 极化性: 37.1034 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5