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

• ChemBase编号: 450396
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(nc(n1)C)CCN1[C@H]2C[C@H](C1)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCN1C[C@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C18H24N4O/c1-13-19-18(9-10-21-12-14-3-4-16(21)11-14)22(20-13)15-5-7-17(23-2)8-6-15/h5-8,14,16H,3-4,9-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: UBSADIBQHJYXPR-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-2-{2-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4R)-2-{2-[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4R*)-2-{2-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-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): -0.5285914
• LogD (pH = 7.4): 1.1513467
• Log P: 2.6987991
• 摩尔折射率: 91.8027 cm^3
• 极化性: 35.52402 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.94
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5