1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 547203
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: N1(C(=O)CSc2ccncc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CSc1ccncc1
• InChI: InChI=1S/C16H17N3OS/c20-16(12-21-13-6-9-17-10-7-13)19-11-3-5-15(19)14-4-1-2-8-18-14/h1-2,4,6-10,15H,3,5,11-12H2
• InChIKey: FNAKKZUOERLZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 2-{1-[(pyridin-4-ylthio)acetyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• Acid pKa: 18.750008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2806659
• LogD (pH = 7.4): 1.3952041
• Log P: 1.3968757
• 摩尔折射率: 83.7276 cm^3
• 极化性: 32.695534 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -0.91
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4