(1S,5R)-6-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 418246
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H27N5/c1-2-10-24-21(6-1)17-26-14-20-8-9-23(18-26)27(16-20)15-19-5-3-7-22(13-19)28-12-4-11-25-28/h1-7,10-13,20,23H,8-9,14-18H2/t20-,23+/m0/s1
• InChIKey: HKCMDWIBCIMBIY-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(1H-pyrazol-1-yl)benzyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2168167
• LogD (pH = 7.4): 2.212499
• Log P: 3.0059395
• 摩尔折射率: 112.7674 cm^3
• 极化性: 44.315125 Å^3
• 极化表面积: 37.19 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: 1.97
• LOG S: -1.3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5