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

• ChemBase编号: 428581
• 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(Cc1ccccc1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C26H29FN2O4/c27-21-10-6-9-20(15-21)26(17-24(32)29(25(26)33)22-11-4-5-12-22)16-23(31)28(13-14-30)18-19-7-2-1-3-8-19/h1-3,6-10,15,22,30H,4-5,11-14,16-18H2
• InChIKey: ZHVZUXYUVHUANX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7595203
• LogD (pH = 7.4): 2.7595203
• Log P: 2.7595203
• 摩尔折射率: 121.7651 cm^3
• 极化性: 47.03353 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.39
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 8