3-(diethylamino)-N-[2-(2-fluorophenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 635547
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(N1CC(CC1)N(CC)CC)Nc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)Nc1cccnc1Oc1ccccc1F)CC
• InChI: InChI=1S/C20H25FN4O2/c1-3-24(4-2)15-11-13-25(14-15)20(26)23-17-9-7-12-22-19(17)27-18-10-6-5-8-16(18)21/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: PIRJUUUTBGVMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-[2-(2-fluorophenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(diethylamino)-N-[2-(2-fluorophenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide
• 别名: 3-(diethylamino)-N-[2-(2-fluorophenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.990214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31914204
• LogD (pH = 7.4): 1.0712049
• Log P: 2.8940175
• 摩尔折射率: 104.0878 cm^3
• 极化性: 39.13439 Å^3
• 极化表面积: 57.7 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: 2.31
• LOG S: -3.89
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6