2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 346661
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C28H29FN4O3/c1-32(18-19-11-12-23-24(15-19)31-14-13-30-23)25(34)16-28(21-9-5-6-10-22(21)29)17-26(35)33(27(28)36)20-7-3-2-4-8-20/h5-6,9-15,20H,2-4,7-8,16-18H2,1H3
• InChIKey: HIWPRFFVQGFSIO-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-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2199585
• LogD (pH = 7.4): 3.2200227
• Log P: 3.2200236
• 摩尔折射率: 131.4662 cm^3
• 极化性: 52.111378 Å^3
• 极化表面积: 83.47 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: 3.44
• LOG S: -5.82
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6