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

• ChemBase编号: 665168
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(F)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCCc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c21-18-8-2-1-6-16(18)7-4-10-23-20(26)17-11-19(25)24(14-17)13-15-5-3-9-22-12-15/h1-3,5-6,8-9,12,17H,4,7,10-11,13-14H2,(H,23,26)
• InChIKey: QPGBVSOQXRFAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4743835
• LogD (pH = 7.4): 1.5456481
• Log P: 1.5466578
• 摩尔折射率: 96.6001 cm^3
• 极化性: 36.9537 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7