N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 689924
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCCC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-2-3-12-25(14-17-7-9-19(23)10-8-17)22(28)18-13-21(27)26(15-18)16-20-6-4-5-11-24-20/h4-11,18H,2-3,12-16H2,1H3
• InChIKey: YEPXKTUJFFMKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4247885
• LogD (pH = 7.4): 2.4422474
• Log P: 2.4424748
• 摩尔折射率: 105.4922 cm^3
• 极化性: 40.626175 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8