3-(but-2-yn-1-yl)-5-{1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 387255
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)/C=C/C(C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C26H33N3O3/c1-4-5-17-29-24(31)26(27-25(29)32,16-13-21-9-7-6-8-10-21)22-14-18-28(19-15-22)23(30)12-11-20(2)3/h6-12,20,22H,13-19H2,1-3H3,(H,27,32)/b12-11+
• InChIKey: KESJTUDWWIFTCD-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.428208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.172401
• LogD (pH = 7.4): 4.172363
• Log P: 4.172403
• 摩尔折射率: 126.7135 cm^3
• 极化性: 47.988976 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: 3.6
• LOG S: -7.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7