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

• ChemBase编号: 554358
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-3-7-18-21-9-15(22-18)10-23-11-16(17(12-23)19(24)25)13-5-4-6-14(20)8-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,21,22)(H,24,25)/t16-,17+/m0/s1
• InChIKey: PIYNOLVLQIEVQX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2072957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35942635
• LogD (pH = 7.4): 0.33769733
• Log P: 0.38683647
• 摩尔折射率: 93.7128 cm^3
• 极化性: 36.052902 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7