1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 703566
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3cnccc3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-17-12-23(19(26)21-17)15-7-5-13(6-8-15)18(25)22-10-2-4-16(22)14-3-1-9-20-11-14/h1,3,5-9,11,16H,2,4,10,12H2,(H,21,24,26)
• InChIKey: MJYDVQNNZUHQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63306844
• LogD (pH = 7.4): 0.6916228
• Log P: 0.7017717
• 摩尔折射率: 94.2591 cm^3
• 极化性: 35.721478 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3