N-cyclohexyl-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 427005
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C1CCCCC1)CC#C)c1cc(F)ccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)C1CCCCC1
• InChI: InChI=1S/C26H31FN2O3/c1-2-15-28(21-11-4-3-5-12-21)23(30)17-26(19-9-8-10-20(27)16-19)18-24(31)29(25(26)32)22-13-6-7-14-22/h1,8-10,16,21-22H,3-7,11-15,17-18H2
• InChIKey: XZTYFCZCSTZPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.574808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7525027
• LogD (pH = 7.4): 3.752503
• Log P: 3.752503
• 摩尔折射率: 119.4546 cm^3
• 极化性: 46.039932 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: 4.65
• LOG S: -6.29
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7