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

• ChemBase编号: 460679
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2oc(cc2)COC)CC1)CC#CC
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)N(C1=O)CC#CC
• InChI: InChI=1S/C27H33N3O4/c1-3-4-16-30-25(31)27(28-26(30)32,15-12-21-8-6-5-7-9-21)22-13-17-29(18-14-22)19-23-10-11-24(34-23)20-33-2/h5-11,22H,12-20H2,1-2H3,(H,28,32)
• InChIKey: OABYXPSLGQOJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.180267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.12477
• LogD (pH = 7.4): 2.8945096
• Log P: 3.6514904
• 摩尔折射率: 131.4196 cm^3
• 极化性: 50.17191 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.79
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9