3-(but-2-yn-1-yl)-5-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 369044
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2(CC2)c2ccccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-2-3-20-33-27(35)30(31-28(33)36,17-14-23-10-6-4-7-11-23)25-15-21-32(22-16-25)26(34)29(18-19-29)24-12-8-5-9-13-24/h4-13,25H,14-22H2,1H3,(H,31,36)
• InChIKey: GSWFEHQEIAACPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.767501
• LogD (pH = 7.4): 4.767465
• Log P: 4.767502
• 摩尔折射率: 139.2379 cm^3
• 极化性: 53.410156 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -7.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8