2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 356904
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nccn2)C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-32(19-22-12-13-24-25(16-22)31-15-14-30-24)26(34)17-29(23-10-6-3-7-11-23)18-27(35)33(28(29)36)20-21-8-4-2-5-9-21/h3,6-7,10-16,21H,2,4-5,8-9,17-20H2,1H3
• InChIKey: DEIRJZQVUWKKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3922694
• LogD (pH = 7.4): 3.3923335
• Log P: 3.3923345
• 摩尔折射率: 135.9806 cm^3
• 极化性: 54.30177 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.67
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7