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

• ChemBase编号: 656705
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)CCN1C(=O)CCC1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN1CCCC1=O)C1CCNCC1)C
• InChI: InChI=1S/C19H32N4O3/c1-14(2)5-8-19(15-6-9-20-10-7-15)17(25)23(18(26)21-19)13-12-22-11-3-4-16(22)24/h14-15,20H,3-13H2,1-2H3,(H,21,26)
• InChIKey: UCSDCPNODDIFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.784522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5273647
• LogD (pH = 7.4): -1.8574442
• Log P: 0.5761502
• 摩尔折射率: 98.836 cm^3
• 极化性: 38.719208 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7