2-(pyridin-3-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 688467
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: N1(C(=O)Cc2cnccc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O/c26-21(12-16-2-1-7-23-14-16)25-11-6-19(15-25)18-5-10-24-20(13-18)17-3-8-22-9-4-17/h1-5,7-10,13-14,19H,6,11-12,15H2
• InChIKey: ODGPPRGYRKFBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 4-[1-(pyridin-3-ylacetyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4141347
• LogD (pH = 7.4): 1.534355
• Log P: 1.5360363
• 摩尔折射率: 99.3823 cm^3
• 极化性: 39.727394 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.01
• LOG S: -1.27
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4