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

• ChemBase编号: 694740
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(ccn1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)Cc1nccn1C
• InChI: InChI=1S/C16H18FN3O2/c1-19-7-6-18-15(19)10-20-8-13(14(9-20)16(21)22)11-2-4-12(17)5-3-11/h2-7,13-14H,8-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: ZTEBWDZXEJAHDT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1686542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1190339
• LogD (pH = 7.4): -1.1765026
• Log P: -1.1157275
• 摩尔折射率: 80.1891 cm^3
• 极化性: 30.549234 Å^3
• 极化表面积: 58.36 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: 1.63
• LOG S: -4.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4