(3S,4R)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 601014
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ncc[nH]1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)Cc1ncc[nH]1
• InChI: InChI=1S/C15H16FN3O2/c16-11-3-1-10(2-4-11)12-7-19(8-13(12)15(20)21)9-14-17-5-6-18-14/h1-6,12-13H,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1
• InChIKey: RIOALQMULBXLPK-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.128798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2617117
• LogD (pH = 7.4): -1.3482983
• Log P: -1.2584927
• 摩尔折射率: 75.2924 cm^3
• 极化性: 28.795788 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.39
• LOG S: -4.57
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4