(1S,4R)-2-{[1-(4-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 791732
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1(c(nc(n1)CCSC)CN1[C@@H]2C[C@H](C1)CC2)c1nccc(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)CN1C[C@H]2C[C@@H]1CC2)c1nccc(c1)C
• InChI: InChI=1S/C18H25N5S/c1-13-5-7-19-17(9-13)23-18(20-16(21-23)6-8-24-2)12-22-11-14-3-4-15(22)10-14/h5,7,9,14-15H,3-4,6,8,10-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZXEXBRHKFGGVGG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[1-(4-methylpyridin-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{[2-(4-methylpyridin-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-({1-(4-methylpyridin-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9198071
• LogD (pH = 7.4): 3.3771844
• Log P: 3.568482
• 摩尔折射率: 100.9191 cm^3
• 极化性: 38.181473 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6