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

• ChemBase编号: 625209
• 分子式: C16H18ClF3N2O2
• 平均质量: 362.7745296
• 单一同位素质量: 362.10089017
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCC(F)(F)F)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C16H18ClF3N2O2/c17-12-3-1-11(2-4-12)9-15(8-6-14(24)22-15)7-5-13(23)21-10-16(18,19)20/h1-4H,5-10H2,(H,21,23)(H,22,24)
• InChIKey: OYCRGLRKHYYQJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444548
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3965485
• LogD (pH = 7.4): 2.3931372
• Log P: 2.3965924
• 摩尔折射率: 83.6981 cm^3
• 极化性: 31.709812 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.2
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6