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

• ChemBase编号: 346345
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCC2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C26H36N4O3/c31-23(21-9-6-10-21)29-15-11-22(12-16-29)26(19-20-7-2-1-3-8-20)24(32)30(25(33)27-26)18-17-28-13-4-5-14-28/h1-3,7-8,21-22H,4-6,9-19H2,(H,27,33)
• InChIKey: QEWZTSSDQMEIEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35996103
• LogD (pH = 7.4): 1.404262
• Log P: 2.4376123
• 摩尔折射率: 127.121 cm^3
• 极化性: 49.40155 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: 1.09
• LOG S: -3.52
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7