3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 358785
• 分子式: C25H33F3N4O3
• 平均质量: 494.5497296
• 单一同位素质量: 494.2504756
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(c(c2)F)F)F)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C25H33F3N4O3/c1-3-9-25(23(34)32(24(35)29-25)13-8-17-5-4-10-30(17)2)16-6-11-31(12-7-16)22(33)18-14-20(27)21(28)15-19(18)26/h14-17H,3-13H2,1-2H3,(H,29,35)
• InChIKey: LTDDUCJEAWAUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-[1-(2,4,5-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-5-[1-(2,4,5-trifluorobenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.56426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2666796
• LogD (pH = 7.4): 1.3337998
• Log P: 2.7754514
• 摩尔折射率: 125.4821 cm^3
• 极化性: 47.246822 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: 2.45
• LOG S: -5.57
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5