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

• ChemBase编号: 465519
• 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)c2cscc2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C26H32N4O3S/c31-23(21-10-17-34-19-21)29-13-8-22(9-14-29)26(18-20-6-2-1-3-7-20)24(32)30(25(33)27-26)16-15-28-11-4-5-12-28/h1-3,6-7,10,17,19,22H,4-5,8-9,11-16,18H2,(H,27,33)
• InChIKey: LHFBDLSZOAPUNZ-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-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-[2-(pyrrolidin-1-yl)ethyl]-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-3-[2-(1-pyrrolidinyl)ethyl]-5-[1-(3-thienylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.335267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050291747
• LogD (pH = 7.4): 1.8144768
• Log P: 2.8478637
• 摩尔折射率: 132.8971 cm^3
• 极化性: 50.817913 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: -4.99
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7