3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 518638
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(Cc2cocc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)Cc1cocc1)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)5-9-22(20(27)26(21(28)23-22)13-12-24(3)4)19-6-10-25(11-7-19)15-18-8-14-29-16-18/h8,14,16-17,19H,5-7,9-13,15H2,1-4H3,(H,23,28)
• InChIKey: JFJFIRYMLPPDCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(furan-3-ylmethyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-furylmethyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.553238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9884176
• LogD (pH = 7.4): 0.5317667
• Log P: 2.4876266
• 摩尔折射率: 114.0902 cm^3
• 极化性: 44.356148 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.69
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7