2-(methylsulfanyl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase编号: 336207
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-10(2)13-18-14(22-19-13)12-7-5-9-20(12)16(21)11-6-4-8-17-15(11)23-3/h4,6,8,10,12H,5,7,9H2,1-3H3
• InChIKey: SDBJGLVHHLCWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC传统名: 3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.232044
• LogD (pH = 7.4): 3.2323165
• Log P: 3.23232
• 摩尔折射率: 91.5131 cm^3
• 极化性: 33.99032 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4