(2S)-N2-[4-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 318976
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)NCCOC)[C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: COCCNC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-13-11-23-21(27)25-12-3-6-19(25)20(26)24-18-9-7-15(8-10-18)16-4-2-5-17(22)14-16/h2,4-5,7-10,14,19H,3,6,11-13H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: ALYUTYKXRHUAJA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[4-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[4-(3-fluorophenyl)phenyl]-N1-(2-methoxyethyl)pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-(3'-fluorobiphenyl-4-yl)-N~1~-(2-methoxyethyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.272017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5801852
• LogD (pH = 7.4): 2.5801845
• Log P: 2.5801852
• 摩尔折射率: 105.877 cm^3
• 极化性: 41.004692 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6