3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-fluorophenyl)ethyl]propanamide

• ChemBase编号: 322063
• 分子式: C22H24ClFN2O2
• 平均质量: 402.8895632
• 单一同位素质量: 402.15103392
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCCc2ccc(F)cc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCc1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN2O2/c23-18-5-1-17(2-6-18)15-22(13-10-21(28)26-22)12-9-20(27)25-14-11-16-3-7-19(24)8-4-16/h1-8H,9-15H2,(H,25,27)(H,26,28)
• InChIKey: OPAMICFCNDJIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.500455
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5973322
• LogD (pH = 7.4): 3.5973322
• Log P: 3.5973325
• 摩尔折射率: 107.832 cm^3
• 极化性: 41.563057 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.17
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8