(3S,4R)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 431499
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnc1)CCOC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COCCn1cncc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-25-7-6-22-12-20-8-15(22)9-21-10-16(17(11-21)18(23)24)13-2-4-14(19)5-3-13/h2-5,8,12,16-17H,6-7,9-11H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: FNBMPALHESCAIM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2208078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5178457
• LogD (pH = 7.4): -1.2939905
• Log P: -1.2914765
• 摩尔折射率: 91.7831 cm^3
• 极化性: 34.939293 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.22
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7