N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 334434
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1ccccc1)CC1CCCCC1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H34N2O4/c31-17-16-29(20-22-10-4-1-5-11-22)25(32)18-28(24-14-8-3-9-15-24)19-26(33)30(27(28)34)21-23-12-6-2-7-13-23/h1,3-5,8-11,14-15,23,31H,2,6-7,12-13,16-21H2
• InChIKey: UIBYPMXFBPHKMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• 别名: N-benzyl-2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3763998
• LogD (pH = 7.4): 3.3763998
• Log P: 3.3763998
• 摩尔折射率: 130.8805 cm^3
• 极化性: 51.034058 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: 4.61
• LOG S: -4.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 9