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

• ChemBase编号: 840729
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(c(nc(n1)C)CN1[C@H]2C[C@H](C1)CC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1C[C@H]2C[C@H]1CC2)C
• InChI: InChI=1S/C17H22N4O/c1-12-18-17(11-20-10-13-7-8-14(20)9-13)21(19-12)15-5-3-4-6-16(15)22-2/h3-6,13-14H,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: GJOOBFYKAMBKSQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-2-{[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4R)-2-{[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4R*)-2-{[1-(2-methoxyphenyl)-3-methyl-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): 0.8464842
• LogD (pH = 7.4): 2.3119361
• Log P: 2.5080187
• 摩尔折射率: 87.1033 cm^3
• 极化性: 33.766056 Å^3
• 极化表面积: 43.18 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: 2.81
• LOG S: -2.77
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4