5-(pyridin-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 453365
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)c1cccnc1
• InChI: InChI=1S/C27H34N4O3S/c1-25(2)21(26(25,3)4)22(32)30-13-9-18(10-14-30)27(19-7-5-12-28-17-19)23(33)31(24(34)29-27)15-11-20-8-6-16-35-20/h5-8,12,16-18,21H,9-11,13-15H2,1-4H3,(H,29,34)
• InChIKey: UDYHMHBJGJOSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(3-pyridinyl)-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.932011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1051507
• LogD (pH = 7.4): 3.1615074
• Log P: 3.162416
• 摩尔折射率: 134.4633 cm^3
• 极化性: 52.279377 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.24
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6