N-cyclooctyl-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanamide

• ChemBase编号: 638110
• 分子式: C17H27F3N2O2
• 平均质量: 348.4036896
• 单一同位素质量: 348.20246277
• SMILES: N1(C(C(F)(F)F)CCC1)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H27F3N2O2/c18-17(19,20)14-9-6-12-22(14)16(24)11-10-15(23)21-13-7-4-2-1-3-5-8-13/h13-14H,1-12H2,(H,21,23)
• InChIKey: QKCXKKHQOTXENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanamide
• IUPAC传统名: N-cyclooctyl-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanamide
• 别名: N-cyclooctyl-4-oxo-4-[2-(trifluoromethyl)pyrrolidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.349287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7677286
• LogD (pH = 7.4): 2.7677286
• Log P: 2.7677286
• 摩尔折射率: 84.749 cm^3
• 极化性: 32.32064 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4