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

• ChemBase编号: 406569
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccccc1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C25H27FN2O3/c1-27(17-18-9-3-2-4-10-18)22(29)15-25(20-13-7-8-14-21(20)26)16-23(30)28(24(25)31)19-11-5-6-12-19/h2-4,7-10,13-14,19H,5-6,11-12,15-17H2,1H3
• InChIKey: YPFRGIMVQTYLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4496224
• LogD (pH = 7.4): 3.4496224
• Log P: 3.4496224
• 摩尔折射率: 115.4728 cm^3
• 极化性: 44.554573 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: 3.74
• LOG S: -5.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6