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

• ChemBase编号: 443725
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C(C)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C21H27FN2O3/c1-14(2)23(3)18(25)12-21(15-7-6-8-16(22)11-15)13-19(26)24(20(21)27)17-9-4-5-10-17/h6-8,11,14,17H,4-5,9-10,12-13H2,1-3H3
• InChIKey: DBOKHLNJROLINE-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.574833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4985323
• LogD (pH = 7.4): 2.4985323
• Log P: 2.4985323
• 摩尔折射率: 100.0276 cm^3
• 极化性: 38.673126 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4