5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 328790
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2sccc2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C27H34N4O3S/c32-24(19-23-9-6-18-35-23)30-14-10-22(11-15-30)27(20-21-7-2-1-3-8-21)25(33)31(26(34)28-27)17-16-29-12-4-5-13-29/h1-3,6-9,18,22H,4-5,10-17,19-20H2,(H,28,34)
• InChIKey: OKUYNOSQYGJAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-3-[2-(1-pyrrolidinyl)ethyl]-5-[1-(2-thienylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.451917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16289617
• LogD (pH = 7.4): 1.9270988
• Log P: 2.9604685
• 摩尔折射率: 136.7326 cm^3
• 极化性: 52.857258 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8