5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 354933
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2sccc2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C26H32N4O3S/c31-23(22-9-6-18-34-22)29-14-10-21(11-15-29)26(19-20-7-2-1-3-8-20)24(32)30(25(33)27-26)17-16-28-12-4-5-13-28/h1-3,6-9,18,21H,4-5,10-17,19H2,(H,27,33)
• InChIKey: HZNSLJDEUINZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-[1-(thiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-3-[2-(1-pyrrolidinyl)ethyl]-5-[1-(2-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.330218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18273124
• LogD (pH = 7.4): 1.9469155
• Log P: 2.980303
• 摩尔折射率: 132.6812 cm^3
• 极化性: 50.82339 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.77
• LOG S: -4.52
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7