N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 791468
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: N1(C(=O)CC(C(=O)NCc2oc(cc2)c2ccc(cc2)F)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O3/c23-18-5-3-16(4-6-18)20-8-7-19(29-20)12-25-22(28)17-10-21(27)26(14-17)13-15-2-1-9-24-11-15/h1-9,11,17H,10,12-14H2,(H,25,28)
• InChIKey: MMBGUAZZPLPHEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.96651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3686267
• LogD (pH = 7.4): 1.4398904
• Log P: 1.440901
• 摩尔折射率: 104.6487 cm^3
• 极化性: 41.071922 Å^3
• 极化表面积: 75.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.78
• 极化表面积: 75.44 Å^2