(3S,4R)-4-(3-fluorophenyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 713810
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1c(ncc1)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H22FN3O3/c1-13-21-7-9-22(13)8-3-6-18(24)23-11-16(17(12-23)19(25)26)14-4-2-5-15(20)10-14/h2,4-5,7,9-10,16-17H,3,6,8,11-12H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: IUYWJWFSIDPHDJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.185748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018909436
• LogD (pH = 7.4): -0.3501787
• Log P: -0.040661696
• 摩尔折射率: 93.9147 cm^3
• 极化性: 35.791622 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6