5-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 764666
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cocc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C23H34N4O4/c1-3-10-23(18-6-12-26(13-7-18)20(28)17-9-15-31-16-17)21(29)27(22(30)24-23)14-8-19-5-4-11-25(19)2/h9,15-16,18-19H,3-8,10-14H2,1-2H3,(H,24,30)
• InChIKey: UYAIGIUKVULALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(3-furoyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.304805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5545672
• LogD (pH = 7.4): 0.046229795
• Log P: 1.6381588
• 摩尔折射率: 117.3463 cm^3
• 极化性: 44.98113 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.69
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5