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

• ChemBase编号: 460498
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H30N2O4/c33-18-17-31(21-22-7-3-1-4-8-22)27(34)19-30(20-28(35)32(29(30)36)26-15-16-26)25-13-11-24(12-14-25)23-9-5-2-6-10-23/h1-14,26,33H,15-21H2
• InChIKey: GNPASENVBIHNRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3749065
• LogD (pH = 7.4): 3.3749065
• Log P: 3.3749065
• 摩尔折射率: 137.4829 cm^3
• 极化性: 54.62106 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.04
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 9