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

• ChemBase编号: 522344
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: C1Oc2c(O1)cc(cc2)n1ncnc1CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H18N4O2/c1-2-12-5-11(1)7-19(12)8-16-17-9-18-20(16)13-3-4-14-15(6-13)22-10-21-14/h3-4,6,9,11-12H,1-2,5,7-8,10H2/t11-,12+/m1/s1
• InChIKey: NXRFMWNMDSCBQB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-{[2-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-{[1-(1,3-benzodioxol-5-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10576363
• LogD (pH = 7.4): 1.597798
• Log P: 1.8119146
• 摩尔折射率: 81.7826 cm^3
• 极化性: 31.943684 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.54
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3