2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 373022
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C)C)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CC(N(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C25H28N2O3/c1-17(2)26(3)22(28)15-25(16-23(29)27(24(25)30)21-13-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17,21H,13-16H2,1-3H3
• InChIKey: KGCCJSJGJJKVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.578106
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1139183
• LogD (pH = 7.4): 3.1139183
• Log P: 3.1139183
• 摩尔折射率: 115.7454 cm^3
• 极化性: 46.251118 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5