3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 725616
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H30N4O3/c27-19-7-4-14-25(19)15-16-26-20(28)22(24-21(26)29,18-9-12-23-13-10-18)11-8-17-5-2-1-3-6-17/h1-3,5-6,18,23H,4,7-16H2,(H,24,29)
• InChIKey: RPKUAETYSBNSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.699462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1251478
• LogD (pH = 7.4): -1.4552181
• Log P: 0.9645896
• 摩尔折射率: 109.7814 cm^3
• 极化性: 42.770714 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.67
• LOG S: -3.53
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7