5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 356564
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCC2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C22H31N3O3S/c1-15(2)13-22(17-8-10-24(11-9-17)19(26)16-5-3-6-16)20(27)25(21(28)23-22)14-18-7-4-12-29-18/h4,7,12,15-17H,3,5-6,8-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: GRMBSPQZWQTQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclobutylcarbonyl)-4-piperidinyl]-5-isobutyl-3-(2-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.546319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2483077
• LogD (pH = 7.4): 3.248278
• Log P: 3.2483084
• 摩尔折射率: 112.118 cm^3
• 极化性: 43.603943 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5