5-(2-methylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 432175
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1cccc2c1nccn2)C
• InChI: InChI=1S/C27H33N5O2S/c1-19(2)17-27(25(33)32(26(34)30-27)15-10-22-6-4-16-35-22)21-8-13-31(14-9-21)18-20-5-3-7-23-24(20)29-12-11-28-23/h3-7,11-12,16,19,21H,8-10,13-15,17-18H2,1-2H3,(H,30,34)
• InChIKey: UVQKROLKLBGFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-methylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-isobutyl-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.480408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1121124
• LogD (pH = 7.4): 2.8180163
• Log P: 4.1360164
• 摩尔折射率: 136.717 cm^3
• 极化性: 54.404537 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7