(3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 710292
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2c(c(nc2)C)C)C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H20FN3O3/c1-11-12(2)22(10-20-11)9-17(23)21-7-15(16(8-21)18(24)25)13-4-3-5-14(19)6-13/h3-6,10,15-16H,7-9H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: RWABXLAXARWRGY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0977306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3236927
• LogD (pH = 7.4): -0.81644285
• Log P: -0.35493687
• 摩尔折射率: 89.7608 cm^3
• 极化性: 33.888996 Å^3
• 极化表面积: 75.43 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: -3.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4