5-[1-(adamantane-1-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 340392
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C23CC4CC(C2)CC(C3)C4)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H33N3O3S/c1-24(21(29)28(23(31)26-24)14-16-4-7-32-15-16)20-2-5-27(6-3-20)22(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h4,7,15,17-20H,2-3,5-6,8-14H2,1H3,(H,26,31)
• InChIKey: IUADPJPZEZVVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(adamantane-1-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(adamantane-1-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-adamantylcarbonyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.379843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2404778
• LogD (pH = 7.4): 3.2404706
• Log P: 3.240516
• 摩尔折射率: 122.4047 cm^3
• 极化性: 47.667534 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4