2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide

• ChemBase编号: 387804
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(C)C)C)c1cc(F)ccc1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)C)C
• InChI: InChI=1S/C22H29FN2O3/c1-15(2)14-24(3)19(26)12-22(16-7-6-8-17(23)11-16)13-20(27)25(21(22)28)18-9-4-5-10-18/h6-8,11,15,18H,4-5,9-10,12-14H2,1-3H3
• InChIKey: DNLBMWMJQMGHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.574839
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9694524
• LogD (pH = 7.4): 2.9694524
• Log P: 2.9694524
• 摩尔折射率: 104.6044 cm^3
• 极化性: 40.507385 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.23
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5