(1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 449020
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: C1C[C@H]2CN([C@@H](C1)C2)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-2-6-20(7-3-1)27-15-19(14-26-13-17-5-4-8-21(26)11-17)24(25-27)18-9-10-22-23(12-18)29-16-28-22/h1-3,6-7,9-10,12,15,17,21H,4-5,8,11,13-14,16H2/t17-,21+/m1/s1
• InChIKey: XOBQNVKPJZTOTF-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4873902
• LogD (pH = 7.4): 2.663375
• Log P: 4.902912
• 摩尔折射率: 112.6467 cm^3
• 极化性: 45.66502 Å^3
• 极化表面积: 39.52 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: 4.93
• LOG S: -4.25
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4