2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 832912
• 分子式: C24H31FN2O5
• 平均质量: 446.5117432
• 单一同位素质量: 446.22170032
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(CC1OCCOC1)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(CC1COCCO1)C)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H31FN2O5/c1-26(15-18-16-31-11-12-32-18)21(28)13-24(19-9-5-6-10-20(19)25)14-22(29)27(23(24)30)17-7-3-2-4-8-17/h5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3
• InChIKey: VEIPBAXLWVKHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.483316
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9640089
• LogD (pH = 7.4): 1.964009
• Log P: 1.964009
• 摩尔折射率: 115.2494 cm^3
• 极化性: 44.90737 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6