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

• ChemBase编号: 583216
• 分子式: C27H27FN4O3
• 平均质量: 474.5266832
• 单一同位素质量: 474.20671896
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2ccc3c(c2)nccn3)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H27FN4O3/c1-31(17-18-9-10-22-23(13-18)30-12-11-29-22)24(33)15-27(19-5-4-6-20(28)14-19)16-25(34)32(26(27)35)21-7-2-3-8-21/h4-6,9-14,21H,2-3,7-8,15-17H2,1H3
• InChIKey: GLSKWNYQBHOYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.77539
• LogD (pH = 7.4): 2.775454
• Log P: 2.775455
• 摩尔折射率: 126.8652 cm^3
• 极化性: 50.272446 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: 2.88
• LOG S: -5.75
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6