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

• ChemBase编号: 421870
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C26H28N4O4/c31-22-10-5-13-30(22)21-9-4-8-19(16-21)23(32)29-14-11-20(12-15-29)26(24(33)27-25(34)28-26)17-18-6-2-1-3-7-18/h1-4,6-9,16,20H,5,10-15,17H2,(H2,27,28,33,34)
• InChIKey: ZBAPXVPBUOTKDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.159046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7480736
• LogD (pH = 7.4): 1.747336
• Log P: 1.7480831
• 摩尔折射率: 126.2087 cm^3
• 极化性: 48.14576 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.43
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5