3-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 420394
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)CNC1=O)CC=C(C)C
• InChI: InChI=1S/C16H25N3O4/c1-12(2)4-6-16(11-20)5-3-7-18(10-16)14(22)9-19-13(21)8-17-15(19)23/h4,20H,3,5-11H2,1-2H3,(H,17,23)
• InChIKey: BZRUUJFWGXVUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.201735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5804374
• LogD (pH = 7.4): -0.5804441
• Log P: -0.5804373
• 摩尔折射率: 85.631 cm^3
• 极化性: 32.81562 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.95
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5