4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide

• ChemBase编号: 622860
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C1(=O)N(CC(C1)NC(=O)CCC(F)(F)F)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCCc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)9-8-15(23)21-14-11-16(24)22(12-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,21,23)
• InChIKey: ZXPDHXHQBGDSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]butanamide
• 别名: 4,4,4-trifluoro-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.069304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2300043
• LogD (pH = 7.4): 2.2300036
• Log P: 2.2300045
• 摩尔折射率: 83.4432 cm^3
• 极化性: 31.560041 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.53
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7