2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 328988
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N(CC1NC(=O)CC1)C(C)C)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C24H31N3O4/c1-15(2)26(14-17-8-11-20(28)25-17)21(29)12-24(19-7-5-4-6-16(19)3)13-22(30)27(23(24)31)18-9-10-18/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,28)
• InChIKey: SGPKGSZVNJQOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• 别名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.189031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.288747
• LogD (pH = 7.4): 1.2887472
• Log P: 1.2887472
• 摩尔折射率: 115.6095 cm^3
• 极化性: 44.934128 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.8
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6