2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

• ChemBase编号: 502186
• 分子式: C25H26ClFN2O3
• 平均质量: 456.9369432
• 单一同位素质量: 456.1615986
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccc(F)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C25H26ClFN2O3/c1-28(16-17-10-12-18(27)13-11-17)22(30)14-25(20-8-4-5-9-21(20)26)15-23(31)29(24(25)32)19-6-2-3-7-19/h4-5,8-13,19H,2-3,6-7,14-16H2,1H3
• InChIKey: UYTYMNYMVGWFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-(4-fluorobenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.053667
• LogD (pH = 7.4): 4.053667
• Log P: 4.053667
• 摩尔折射率: 120.2776 cm^3
• 极化性: 46.45474 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: 4.46
• LOG S: -6.02
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6