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

• ChemBase编号: 454691
• 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(CC)CC)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C25H28N2O3/c1-3-26(4-2)22(28)16-25(17-23(29)27(24(25)30)21-14-15-21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,21H,3-4,14-17H2,1-2H3
• InChIKey: KKRHHTAOPIUJBU-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,N-diethylacetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N,N-diethylacetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N,N-diethylacetamide

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): 3.0541513
• LogD (pH = 7.4): 3.0541513
• Log P: 3.0541513
• 摩尔折射率: 116.0752 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.42
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5