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

• ChemBase编号: 370991
• 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(Cc2occc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)7-10-22(20(27)26(21(28)23-22)14-13-24(3)4)18-8-11-25(12-9-18)16-19-6-5-15-29-19/h5-6,15,17-18H,7-14,16H2,1-4H3,(H,23,28)
• InChIKey: HTSOLYQVYUKVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.558136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1103575
• LogD (pH = 7.4): 0.4108513
• Log P: 2.4076278
• 摩尔折射率: 113.9677 cm^3
• 极化性: 44.356907 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: -3.06
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7