3-(but-2-yn-1-yl)-5-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 327207
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C30H32N4O3/c1-2-3-17-34-28(36)30(32-29(34)37,16-13-22-9-5-4-6-10-22)25-14-18-33(19-15-25)21-24-20-23-11-7-8-12-26(23)31-27(24)35/h4-12,20,25H,13-19,21H2,1H3,(H,31,35)(H,32,37)
• InChIKey: FCVLXVRSPXRSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.387644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4604855
• LogD (pH = 7.4): 3.2181728
• Log P: 4.3014917
• 摩尔折射率: 146.1212 cm^3
• 极化性: 54.757935 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -6.49
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8