N-(2-oxo-2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)acetamide

• ChemBase编号: 495897
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)CNC(=O)C)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C18H20N4O2/c1-13(23)21-11-18(24)22-9-5-16(12-22)15-4-8-20-17(10-15)14-2-6-19-7-3-14/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,21,23)
• InChIKey: OISVULJLULHMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-oxo-2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)acetamide
• 别名: N-{2-[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.918355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22678195
• LogD (pH = 7.4): -0.18644986
• Log P: -0.18591434
• 摩尔折射率: 89.6208 cm^3
• 极化性: 35.89778 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4