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

• ChemBase编号: 852837
• 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)Cc1n(cnc1)CC(C)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cncn1CC(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)8-23-12-21-7-16(23)9-22-10-17(18(11-22)19(24)25)14-4-3-5-15(20)6-14/h3-7,12-13,17-18H,8-11H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: NYIRIJKTEVMTQU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2120588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1620711
• LogD (pH = 7.4): 0.08023968
• Log P: 0.09001064
• 摩尔折射率: 94.4838 cm^3
• 极化性: 36.0497 Å^3
• 极化表面积: 58.36 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: 2.1
• LOG S: -5.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6