5-[1-(adamantane-1-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 381998
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C23CC4CC(C2)CC(C3)C4)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H37N3O3/c1-4-25(22(30)28(15-16(2)3)23(31)26-25)20-5-7-27(8-6-20)21(29)24-12-17-9-18(13-24)11-19(10-17)14-24/h17-20H,2,4-15H2,1,3H3,(H,26,31)
• InChIKey: UPSXJSPZISAVPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.544281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2326963
• LogD (pH = 7.4): 3.2327032
• Log P: 3.2327344
• 摩尔折射率: 118.655 cm^3
• 极化性: 46.52391 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4