5-(3-methylbutyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 391369
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C24H32N4O4/c1-16(2)9-12-24(22(31)25-23(32)26-24)18-10-14-27(15-11-18)21(30)17-5-7-19(8-6-17)28-13-3-4-20(28)29/h5-8,16,18H,3-4,9-15H2,1-2H3,(H2,25,26,31,32)
• InChIKey: GXVCTFLEBZXSSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.177511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7904264
• LogD (pH = 7.4): 1.7897196
• Log P: 1.7904356
• 摩尔折射率: 119.8643 cm^3
• 极化性: 45.93402 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.45
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5