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

• ChemBase编号: 754173
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(c1ccccc1)O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CC(c2ccccc2)O)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H29FN2O4/c1-28(17-22(30)18-8-3-2-4-9-18)23(31)15-26(19-10-7-11-20(27)14-19)16-24(32)29(25(26)33)21-12-5-6-13-21/h2-4,7-11,14,21-22,30H,5-6,12-13,15-17H2,1H3
• InChIKey: XXMZRYPMWFLOJZ-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-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.093163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8192873
• LogD (pH = 7.4): 2.8192873
• Log P: 2.8192875
• 摩尔折射率: 121.4353 cm^3
• 极化性: 47.031273 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.06
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7