N-cyclohexyl-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 456307
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C1CCCCC1)C)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C1CCCCC1)C)c1ccccc1F)C
• InChI: InChI=1S/C23H32FN3O3/c1-25(2)13-14-27-21(29)16-23(22(27)30,18-11-7-8-12-19(18)24)15-20(28)26(3)17-9-5-4-6-10-17/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3
• InChIKey: CVRXQRXZDDUJMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.7070119
• LogD (pH = 7.4): 1.0398444
• Log P: 2.1883624
• 摩尔折射率: 113.4803 cm^3
• 极化性: 43.87172 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.501993
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.19
• LOG S: -3.27
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0