(1S,5R)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543743
• 分子式: C23H26FN5
• 平均质量: 391.4844432
• 单一同位素质量: 391.21722408
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26FN5/c24-21-6-4-19(5-7-21)23-20(11-26-27-23)15-29-14-18-3-8-22(29)16-28(13-18)12-17-2-1-9-25-10-17/h1-2,4-7,9-11,18,22H,3,8,12-16H2,(H,26,27)/t18-,22+/m0/s1
• InChIKey: GGVJEVYXFHJONH-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32052305
• LogD (pH = 7.4): 2.3415782
• Log P: 3.3186107
• 摩尔折射率: 113.5959 cm^3
• 极化性: 44.60368 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.02
• LOG S: -1.47
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5